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PUBCHEM-ZINC05597174

 MMsINC code: MMs03318576
Type: Neutral
Formula: C15H14N6O2
SMILES:   O(C(=O)C1(n2c3c(nc2)ncnc3N)NC1)Cc1ccccc1
InChI:   InChI=1/C15H14N6O2/c16-12-11-13(18-8-17-12)19-9-21(11)15(7-20-15)14(22)23-6-10-4-2-1-3-5-10/h1-5,8-9,20H,6-7H2,(H2,16,17,18)/t15-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.5835 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.317 g/mol  logS: -3.5459  SlogP: 0.9858  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.124027  Sterimol/B1: 3.77904  Sterimol/B2: 3.9512  Sterimol/B3: 4.01874
  Sterimol/B4: 5.90572  Sterimol/L: 14.42 
 
 Surface and Volume Properties
  Accessible surface: 541.51  Positive charged surface: 336.482  Negative charged surface: 205.028  Volume: 282
  Hydrophobic surface: 330.483  Hydrophilic surface: 211.027
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.