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PUBCHEM-ZINC01578718

 MMsINC code: MMs02815147
Type: Neutral
Formula: C13H12N4O
SMILES:   O=C1N(C)C(=Nc2ncn(c12)-c1ccccc1)C
InChI:   InChI=1/C13H12N4O/c1-9-15-12-11(13(18)16(9)2)17(8-14-12)10-6-4-3-5-7-10/h3-8H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.4315 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.266 g/mol  logS: -2.87909  SlogP: 2.0078  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0502915  Sterimol/B1: 2.92196  Sterimol/B2: 3.04186  Sterimol/B3: 4.30505
  Sterimol/B4: 4.57749  Sterimol/L: 13.3146 
 
 Surface and Volume Properties
  Accessible surface: 440.251  Positive charged surface: 287.36  Negative charged surface: 152.891  Volume: 227.875
  Hydrophobic surface: 354.991  Hydrophilic surface: 85.26
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.