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NCID-ZINC01702802

 MMsINC code: MMs02332031
Type: Neutral
Formula: C9H12N4
SMILES:   n1cnc2n(ccc2c1NCC)C
InChI:   InChI=1/C9H12N4/c1-3-10-8-7-4-5-13(2)9(7)12-6-11-8/h4-6H,3H2,1-2H3,(H,10,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.6147 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.223 g/mol  logS: -2.14364  SlogP: 1.7593  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0207359  Sterimol/B1: 2.37485  Sterimol/B2: 2.51322  Sterimol/B3: 3.4018
  Sterimol/B4: 5.59764  Sterimol/L: 13.0023 
 
 Surface and Volume Properties
  Accessible surface: 392.686  Positive charged surface: 303.775  Negative charged surface: 82.9272  Volume: 181
  Hydrophobic surface: 272.309  Hydrophilic surface: 120.377
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.