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NCID-ZINC01607231

 MMsINC code: MMs02259051
Type: Neutral
Formula: C7H13N5
SMILES:   n1c(cc(nc1N)NCCN)C
InChI:   InChI=1/C7H13N5/c1-5-4-6(10-3-2-8)12-7(9)11-5/h4H,2-3,8H2,1H3,(H3,9,10,11,12)

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Potential Energy
Epot(MMFF94)=-13.5918 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 167.216 g/mol  logS: -0.72283  SlogP: -0.26218  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0249466  Sterimol/B1: 2.10492  Sterimol/B2: 2.42372  Sterimol/B3: 2.50869
  Sterimol/B4: 6.93625  Sterimol/L: 12.4128 
 
 Surface and Volume Properties
  Accessible surface: 392.57  Positive charged surface: 307.006  Negative charged surface: 85.5642  Volume: 167.875
  Hydrophobic surface: 182.098  Hydrophilic surface: 210.472
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02259052
NCID-ZINC01607231