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CHEMBLOCK-ZINC04455685

 MMsINC code: MMs00551537
Type: Neutral
Formula: C9H12N4
SMILES:   N=1N(CCC=1N)c1ccc(N)cc1
InChI:   InChI=1/C9H12N4/c10-7-1-3-8(4-2-7)13-6-5-9(11)12-13/h1-4H,5-6,10H2,(H2,11,12)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.7528 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.223 g/mol  logS: -1.31224  SlogP: 0.7511  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0136428  Sterimol/B1: 2.38047  Sterimol/B2: 2.38317  Sterimol/B3: 2.4559
  Sterimol/B4: 4.95566  Sterimol/L: 12.9122 
 
 Surface and Volume Properties
  Accessible surface: 385.064  Positive charged surface: 278.255  Negative charged surface: 106.808  Volume: 178.125
  Hydrophobic surface: 224.582  Hydrophilic surface: 160.482
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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.