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NCID-ZINC05700101

 MMsINC code: MMs02486558
Type: Neutral
Formula: C11H17N5O6
SMILES:   O1C(CO)C(O)C(O)C(NC(=O)N)C1N1C=CC(=NC1=O)N
InChI:   InChI=1/C11H17N5O6/c12-5-1-2-16(11(21)14-5)9-6(15-10(13)20)8(19)7(18)4(3-17)22-9/h1-2,4,6-9,17-19H,3H2,(H2,12,14,21)(H3,13,15,20)/t4-,6-,7+,8-,9+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.3746 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.286 g/mol  logS: -0.19219  SlogP: -3.2312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.20618  Sterimol/B1: 3.11515  Sterimol/B2: 4.57188  Sterimol/B3: 4.63006
  Sterimol/B4: 7.46143  Sterimol/L: 12.0561 
 
 Surface and Volume Properties
  Accessible surface: 486.487  Positive charged surface: 343.252  Negative charged surface: 143.235  Volume: 253.875
  Hydrophobic surface: 126.252  Hydrophilic surface: 360.235
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.