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NCID-ZINC01537303

 MMsINC code: MMs02218922
Type: Neutral
Formula: C9H12N4O2
SMILES:   O(CCO)Cn1c2ncnc(N)c2cc1
InChI:   InChI=1/C9H12N4O2/c10-8-7-1-2-13(6-15-4-3-14)9(7)12-5-11-8/h1-2,5,14H,3-4,6H2,(H2,10,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.3086 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.221 g/mol  logS: -1.38645  SlogP: 0.2463  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0214393  Sterimol/B1: 2.44596  Sterimol/B2: 2.506  Sterimol/B3: 2.87099
  Sterimol/B4: 6.21337  Sterimol/L: 13.9002 
 
 Surface and Volume Properties
  Accessible surface: 425.798  Positive charged surface: 323.187  Negative charged surface: 97.5985  Volume: 191.875
  Hydrophobic surface: 215.546  Hydrophilic surface: 210.252
 
 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: no related molecules available.