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NCID-ZINC00001580

 MMsINC code: MMs02212727
Type: Neutral
Formula: C7H11N3O2
SMILES:   O=[N+]([O-])c1n(C)c(nc1)C(C)C
InChI:   InChI=1/C7H11N3O2/c1-5(2)7-8-4-6(9(7)3)10(11)12/h4-5H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.2213 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 169.184 g/mol  logS: -1.38043  SlogP: 1.8109  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.171016  Sterimol/B1: 2.37272  Sterimol/B2: 3.93666  Sterimol/B3: 4.06297
  Sterimol/B4: 4.87574  Sterimol/L: 10.8536 
 
 Surface and Volume Properties
  Accessible surface: 357.118  Positive charged surface: 222.565  Negative charged surface: 134.552  Volume: 160.75
  Hydrophobic surface: 229.417  Hydrophilic surface: 127.701
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.