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NCID-ZINC05181565

 MMsINC code: MMs02446528
Type: Neutral
Formula: C7H19N5+2
SMILES:   [NH2+]=C(NCCC(C)C)NC(=[NH2+])N
InChI:   InChI=1/C7H17N5/c1-5(2)3-4-11-7(10)12-6(8)9/h5H,3-4H2,1-2H3,(H6,8,9,10,11,12)/p+2

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Potential Energy
Epot(MMFF94)=-114.555 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 173.264 g/mol  logS: -1.85101  SlogP: -3.5994  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0518593  Sterimol/B1: 2.76885  Sterimol/B2: 2.85042  Sterimol/B3: 3.27739
  Sterimol/B4: 3.67195  Sterimol/L: 14.1846 
 
 Surface and Volume Properties
  Accessible surface: 420.581  Positive charged surface: 354.655  Negative charged surface: 65.9265  Volume: 189.125
  Hydrophobic surface: 168.39  Hydrophilic surface: 252.191
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 5
  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


MMs02446530
NCID-ZINC05181565


MMs02446529
NCID-ZINC05181565