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ASINEX-ZINC04944774

 MMsINC code: MMs00409607
Type: Neutral
Formula: C14H14N4O2
SMILES:   O=C1NC(=NC=2NC(=O)CC(C1=2)c1cc(ccc1)C)N
InChI:   InChI=1/C14H14N4O2/c1-7-3-2-4-8(5-7)9-6-10(19)16-12-11(9)13(20)18-14(15)17-12/h2-5,9H,6H2,1H3,(H4,15,16,17,18,19,20)/t9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-4.24803 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.292 g/mol  logS: -3.35934  SlogP: 0.25462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.193608  Sterimol/B1: 2.5754  Sterimol/B2: 3.85424  Sterimol/B3: 4.38896
  Sterimol/B4: 7.01454  Sterimol/L: 13.5028 
 
 Surface and Volume Properties
  Accessible surface: 473.817  Positive charged surface: 295.474  Negative charged surface: 178.343  Volume: 244
  Hydrophobic surface: 243.151  Hydrophilic surface: 230.666
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.