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PUBCHEM-ZINC03705763

 MMsINC code: MMs03051495
Type: Neutral
Formula: C9H14N4
SMILES:   n1c(c2CCNc2nc1N)C(C)C
InChI:   InChI=1/C9H14N4/c1-5(2)7-6-3-4-11-8(6)13-9(10)12-7/h5H,3-4H2,1-2H3,(H3,10,11,12,13)

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Potential Energy
Epot(MMFF94)=-7.98741 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.239 g/mol  logS: -1.61888  SlogP: 1.15017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.16426  Sterimol/B1: 2.37454  Sterimol/B2: 2.78959  Sterimol/B3: 4.87341
  Sterimol/B4: 6.49639  Sterimol/L: 9.8751 
 
 Surface and Volume Properties
  Accessible surface: 386.942  Positive charged surface: 307.275  Negative charged surface: 79.6667  Volume: 181.25
  Hydrophobic surface: 191.53  Hydrophilic surface: 195.412
 
 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.