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OAKWOOD-ZINC02599565

 MMsINC code: MMs02547285
Type: Tautomer
Formula: C8H15N5
SMILES:   NC(=N)N1CCN(CC1)CCC#N
InChI:   InChI=1/C8H15N5/c9-2-1-3-12-4-6-13(7-5-12)8(10)11/h1,3-7H2,(H3,10,11)

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Potential Energy
Epot(MMFF94)=13.1408 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.243 g/mol  logS: -0.11111  SlogP: -0.588846  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0742093  Sterimol/B1: 2.41339  Sterimol/B2: 2.72335  Sterimol/B3: 3.27555
  Sterimol/B4: 4.98836  Sterimol/L: 13.4864 
 
 Surface and Volume Properties
  Accessible surface: 392.037  Positive charged surface: 302.822  Negative charged surface: 89.2157  Volume: 183.5
  Hydrophobic surface: 181.914  Hydrophilic surface: 210.123
 
 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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Parent related molecule:


MMs02547284
OAKWOOD-ZINC02599565