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PUBCHEM-ZINC06524769

 MMsINC code: MMs03782820
Type: Neutral
Formula: C10H13N3O4
SMILES:   O1C2C(OCC2O)CC1N1C=CC(=NC1=O)N
InChI:   InChI=1/C10H13N3O4/c11-7-1-2-13(10(15)12-7)8-3-6-9(17-8)5(14)4-16-6/h1-2,5-6,8-9,14H,3-4H2,(H2,11,12,15)/t5-,6-,8-,9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.8833 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.231 g/mol  logS: -0.97074  SlogP: -0.8324  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113382  Sterimol/B1: 3.11241  Sterimol/B2: 3.54149  Sterimol/B3: 3.77045
  Sterimol/B4: 4.18295  Sterimol/L: 12.5335 
 
 Surface and Volume Properties
  Accessible surface: 408.725  Positive charged surface: 302.437  Negative charged surface: 106.288  Volume: 204.5
  Hydrophobic surface: 224.922  Hydrophilic surface: 183.803
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  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: no related molecules available.