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NCID-ZINC01563272

 MMsINC code: MMs02225073
Type: Neutral
Formula: C9H12N4O2
SMILES:   O(N(N=Nc1ccc(cc1)C(=O)N)C)C
InChI:   InChI=1/C9H12N4O2/c1-13(15-2)12-11-8-5-3-7(4-6-8)9(10)14/h3-6H,1-2H3,(H2,10,14)/b12-11+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.074 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.221 g/mol  logS: -1.5518  SlogP: 1.2774  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0176954  Sterimol/B1: 2.25222  Sterimol/B2: 2.73773  Sterimol/B3: 2.81614
  Sterimol/B4: 5.40076  Sterimol/L: 13.962 
 
 Surface and Volume Properties
  Accessible surface: 438.395  Positive charged surface: 301.311  Negative charged surface: 137.084  Volume: 200
  Hydrophobic surface: 316.168  Hydrophilic surface: 122.227
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.