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IBS-ZINC00209518

 MMsINC code: MMs01732681
Type: Neutral
Formula: C10H12N4O
SMILES:   O=C1NC(n2nc(cc2C)C)=NC(=C1)C
InChI:   InChI=1/C10H12N4O/c1-6-5-9(15)12-10(11-6)14-8(3)4-7(2)13-14/h4-5H,1-3H3,(H,11,12,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.0299 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.233 g/mol  logS: -1.77989  SlogP: 0.73764  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0202844  Sterimol/B1: 2.51229  Sterimol/B2: 2.51545  Sterimol/B3: 4.40183
  Sterimol/B4: 5.44688  Sterimol/L: 12.7285 
 
 Surface and Volume Properties
  Accessible surface: 414.546  Positive charged surface: 257.113  Negative charged surface: 157.433  Volume: 196
  Hydrophobic surface: 306.479  Hydrophilic surface: 108.067
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.