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PUBCHEM-ZINC05849089

 MMsINC code: MMs03415658
Type: Neutral
Formula: C9H12N4
SMILES:   n1c(N)c2C3CC(CC3)c2nc1N
InChI:   InChI=1/C9H12N4/c10-8-6-4-1-2-5(3-4)7(6)12-9(11)13-8/h4-5H,1-3H2,(H4,10,11,12,13)/t4-,5+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.5996 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.223 g/mol  logS: -1.83104  SlogP: 1.0057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.173135  Sterimol/B1: 2.34062  Sterimol/B2: 4.26712  Sterimol/B3: 4.29476
  Sterimol/B4: 4.7765  Sterimol/L: 10.4078 
 
 Surface and Volume Properties
  Accessible surface: 361.63  Positive charged surface: 280.301  Negative charged surface: 81.3283  Volume: 168.25
  Hydrophobic surface: 184.302  Hydrophilic surface: 177.328
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.