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PUBCHEM-ZINC06061490

 MMsINC code: MMs03518456
Type: Neutral
Formula: C17H19N4O5+
SMILES:   O1C(CO)C(O)C(O)C1[n+]1c2c([nH]c1)N(C=NC2=O)Cc1ccccc1
InChI:   InChI=1/C17H18N4O5/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/h1-5,8-9,11,13-14,17,22-24H,6-7H2/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)=95.6699 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.362 g/mol  logS: -2.25225  SlogP: -0.5357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130228  Sterimol/B1: 2.89899  Sterimol/B2: 2.93797  Sterimol/B3: 5.29895
  Sterimol/B4: 7.30618  Sterimol/L: 15.3072 
 
 Surface and Volume Properties
  Accessible surface: 568.928  Positive charged surface: 385.876  Negative charged surface: 183.051  Volume: 320
  Hydrophobic surface: 295.966  Hydrophilic surface: 272.962
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  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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Ions/Tautomers related molecules


MMs03518457
PUBCHEM-ZINC06061490