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PUBCHEM-ZINC00337587

 MMsINC code: MMs02658243
Type: Neutral
Formula: C7H11N3O2
SMILES:   O(Cc1nccn1C)C(=O)NC
InChI:   InChI=1/C7H11N3O2/c1-8-7(11)12-5-6-9-3-4-10(6)2/h3-4H,5H2,1-2H3,(H,8,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-5.6735 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 169.184 g/mol  logS: 0.06212  SlogP: 0.9017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0772731  Sterimol/B1: 2.61816  Sterimol/B2: 3.48375  Sterimol/B3: 3.78036
  Sterimol/B4: 3.89481  Sterimol/L: 12.4547 
 
 Surface and Volume Properties
  Accessible surface: 380.95  Positive charged surface: 312.168  Negative charged surface: 68.7819  Volume: 161.125
  Hydrophobic surface: 265.059  Hydrophilic surface: 115.891
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.