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NCID-ZINC05182573

 MMsINC code: MMs02446799
Type: Neutral
Formula: C9H19N5
SMILES:   N1C(N=C(N=C1NCCCC)N)(C)C
InChI:   InChI=1/C9H19N5/c1-4-5-6-11-8-12-7(10)13-9(2,3)14-8/h4-6H2,1-3H3,(H4,10,11,12,13,14)

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Potential Energy
Epot(MMFF94)=-66.6063 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.286 g/mol  logS: -2.03181  SlogP: 0.3861  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.065388  Sterimol/B1: 3.29023  Sterimol/B2: 3.36644  Sterimol/B3: 3.40152
  Sterimol/B4: 5.47826  Sterimol/L: 14.4763 
 
 Surface and Volume Properties
  Accessible surface: 458.118  Positive charged surface: 362.181  Negative charged surface: 95.9367  Volume: 209.5
  Hydrophobic surface: 258.35  Hydrophilic surface: 199.768
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.