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CHEMBLOCK-ZINC01432124

 MMsINC code: MMs00524253
Type: Neutral
Formula: C11H13N5O2
SMILES:   O(C)c1ccc(Nc2n[nH]c(N)c2C(=O)N)cc1
InChI:   InChI=1/C11H13N5O2/c1-18-7-4-2-6(3-5-7)14-11-8(10(13)17)9(12)15-16-11/h2-5H,1H3,(H2,13,17)(H4,12,14,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.6409 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.258 g/mol  logS: -2.08714  SlogP: 0.843  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0235084  Sterimol/B1: 2.4669  Sterimol/B2: 3.70444  Sterimol/B3: 4.28962
  Sterimol/B4: 4.34521  Sterimol/L: 15.1395 
 
 Surface and Volume Properties
  Accessible surface: 468.446  Positive charged surface: 314.229  Negative charged surface: 154.217  Volume: 223.75
  Hydrophobic surface: 233.97  Hydrophilic surface: 234.476
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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.