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APOLLO-ZINC01529130

 MMsINC code: MMs00049408
Type: Neutral
Formula: C7H8N2O2
SMILES:   O=C1NC(=O)NC=C1C1CC1
InChI:   InChI=1/C7H8N2O2/c10-6-5(4-1-2-4)3-8-7(11)9-6/h3-4H,1-2H2,(H2,8,9,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-0.311092 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 152.153 g/mol  logS: -1.3584  SlogP: 0.1197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0778532  Sterimol/B1: 2.38536  Sterimol/B2: 2.89023  Sterimol/B3: 3.17184
  Sterimol/B4: 5.22433  Sterimol/L: 10.3877 
 
 Surface and Volume Properties
  Accessible surface: 317.491  Positive charged surface: 190.921  Negative charged surface: 126.57  Volume: 138.5
  Hydrophobic surface: 129.409  Hydrophilic surface: 188.082
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.