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PUBCHEM-ZINC05138629

 MMsINC code: MMs03210620
Type: Neutral
Formula: C7H8N4
SMILES:   n1c2NNC(=Nc2ccc1)C
InChI:   InChI=1/C7H8N4/c1-5-9-6-3-2-4-8-7(6)11-10-5/h2-4H,1H3,(H,8,11)(H,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.0893 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 148.169 g/mol  logS: -0.61787  SlogP: 1.0616  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0219786  Sterimol/B1: 2.28925  Sterimol/B2: 2.4309  Sterimol/B3: 3.19932
  Sterimol/B4: 4.66695  Sterimol/L: 10.7133 
 
 Surface and Volume Properties
  Accessible surface: 326.808  Positive charged surface: 233.135  Negative charged surface: 93.6729  Volume: 141.875
  Hydrophobic surface: 222.28  Hydrophilic surface: 104.528
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.