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PUBCHEM-ZINC01573812

 MMsINC code: MMs02814976
Type: Neutral
Formula: C12H14N4O
SMILES:   Oc1nc(nc2c1cccc2)N1CCNCC1
InChI:   InChI=1/C12H14N4O/c17-11-9-3-1-2-4-10(9)14-12(15-11)16-7-5-13-6-8-16/h1-4,13H,5-8H2,(H,14,15,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.8959 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.271 g/mol  logS: -2.52866  SlogP: 0.745  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0370322  Sterimol/B1: 3.03704  Sterimol/B2: 3.05604  Sterimol/B3: 4.04154
  Sterimol/B4: 4.94531  Sterimol/L: 13.7812 
 
 Surface and Volume Properties
  Accessible surface: 443.023  Positive charged surface: 326.301  Negative charged surface: 111.186  Volume: 219.5
  Hydrophobic surface: 313.079  Hydrophilic surface: 129.944
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs02814977
PUBCHEM-ZINC01573812