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CHEMDIV-ZINC00095992

 MMsINC code: MMs00832446
Type: Neutral
Formula: C10H11N3O
SMILES:   O=C(C)C=1C=Nc2n(nc(c2)C)C=1C
InChI:   InChI=1/C10H11N3O/c1-6-4-10-11-5-9(8(3)14)7(2)13(10)12-6/h4-5H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.4312 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.218 g/mol  logS: -1.57229  SlogP: 1.72742  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.046181  Sterimol/B1: 2.67335  Sterimol/B2: 3.38553  Sterimol/B3: 3.71386
  Sterimol/B4: 4.30965  Sterimol/L: 12.6056 
 
 Surface and Volume Properties
  Accessible surface: 393.872  Positive charged surface: 232.259  Negative charged surface: 161.613  Volume: 184.5
  Hydrophobic surface: 312.231  Hydrophilic surface: 81.641
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.