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BACHEM-ZINC02244314

 MMsINC code: MMs00482815
Type: Neutral
Formula: C7H11N3O2
SMILES:   O(C(=O)c1nc(N)cn1C)CC
InChI:   InChI=1/C7H11N3O2/c1-3-12-7(11)6-9-5(8)4-10(6)2/h4H,3,8H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.31267 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 169.184 g/mol  logS: -0.45601  SlogP: 0.5382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0247424  Sterimol/B1: 2.37706  Sterimol/B2: 2.51009  Sterimol/B3: 3.79665
  Sterimol/B4: 5.1066  Sterimol/L: 11.9972 
 
 Surface and Volume Properties
  Accessible surface: 381.061  Positive charged surface: 291.883  Negative charged surface: 89.1781  Volume: 161.75
  Hydrophobic surface: 208.521  Hydrophilic surface: 172.54
 
 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.