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PUBCHEM-ZINC01594968

 MMsINC code: MMs02815753
Type: Neutral
Formula: C7H12N4
SMILES:   n1c(N)c(cnc1C)CCN
InChI:   InChI=1/C7H12N4/c1-5-10-4-6(2-3-8)7(9)11-5/h4H,2-3,8H2,1H3,(H2,9,10,11)

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Potential Energy
Epot(MMFF94)=6.50372 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 152.201 g/mol  logS: -0.03856  SlogP: -0.13161  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0721309  Sterimol/B1: 2.55764  Sterimol/B2: 3.10224  Sterimol/B3: 3.56955
  Sterimol/B4: 4.57892  Sterimol/L: 11.7896 
 
 Surface and Volume Properties
  Accessible surface: 359.023  Positive charged surface: 277.149  Negative charged surface: 81.8741  Volume: 156.25
  Hydrophobic surface: 197.01  Hydrophilic surface: 162.013
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02815754
PUBCHEM-ZINC01594968