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PUBCHEM-ZINC06061490

 MMsINC code: MMs03518457
Type: Ionized
Formula: C17H18N4O5
SMILES:   O1C(CO)C(O)C([O-])C1[n+]1c2c([nH]c1)N(C=NC2=O)Cc1ccccc1
InChI:   InChI=1/C17H17N4O5/c22-7-11-13(23)14(24)17(26-11)21-9-18-15-12(21)16(25)19-8-20(15)6-10-4-2-1-3-5-10/h1-5,8-9,11,13-14,17,22-23H,6-7H2/q-1/p+1/t11-,13-,14+,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.0229 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.354 g/mol  logS: -2.32377  SlogP: -0.0975  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133131  Sterimol/B1: 2.4838  Sterimol/B2: 3.85509  Sterimol/B3: 4.75264
  Sterimol/B4: 8.11259  Sterimol/L: 14.3846 
 
 Surface and Volume Properties
  Accessible surface: 571.955  Positive charged surface: 369.775  Negative charged surface: 202.18  Volume: 317.875
  Hydrophobic surface: 328.086  Hydrophilic surface: 243.869
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 1  Basic groups: 3
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs03518456
PUBCHEM-ZINC06061490