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NCID-ZINC01745999

 MMsINC code: MMs02360717
Type: Neutral
Formula: C11H10N6O
SMILES:   O=C1NC(=Nc2n(cnc12)-c1cc(N)ccc1)N
InChI:   InChI=1/C11H10N6O/c12-6-2-1-3-7(4-6)17-5-14-8-9(17)15-11(13)16-10(8)18/h1-5H,12H2,(H3,13,15,16,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.3322 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.242 g/mol  logS: -2.64581  SlogP: 0.1441  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0662673  Sterimol/B1: 2.12794  Sterimol/B2: 2.56558  Sterimol/B3: 4.06777
  Sterimol/B4: 6.11312  Sterimol/L: 12.8701 
 
 Surface and Volume Properties
  Accessible surface: 439.735  Positive charged surface: 282.784  Negative charged surface: 156.951  Volume: 213
  Hydrophobic surface: 196.177  Hydrophilic surface: 243.558
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.