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CHEMDIV-ZINC06769676

 MMsINC code: MMs01018612
Type: Neutral
Formula: C9H11N3O2
SMILES:   OC(=O)c1cnc(nc1)N1CCCC1
InChI:   InChI=1/C9H11N3O2/c13-8(14)7-5-10-9(11-6-7)12-3-1-2-4-12/h5-6H,1-4H2,(H,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.3909 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.206 g/mol  logS: -1.33867  SlogP: 0.775  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.040805  Sterimol/B1: 2.45019  Sterimol/B2: 2.6597  Sterimol/B3: 3.01327
  Sterimol/B4: 4.93554  Sterimol/L: 12.8495 
 
 Surface and Volume Properties
  Accessible surface: 383.48  Positive charged surface: 300.646  Negative charged surface: 82.8345  Volume: 177
  Hydrophobic surface: 250.202  Hydrophilic surface: 133.278
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs01018613
CHEMDIV-ZINC06769676