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PUBCHEM-ZINC05160136

 MMsINC code: MMs03215881
Type: Neutral
Formula: C8H17N5O2
SMILES:   O=C(NC(=O)C)C(N)CCCN=C(N)N
InChI:   InChI=1/C8H17N5O2/c1-5(14)13-7(15)6(9)3-2-4-12-8(10)11/h6H,2-4,9H2,1H3,(H4,10,11,12)(H,13,14,15)/t6-/m1/s1

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Potential Energy
Epot(MMFF94)=9.32431 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.257 g/mol  logS: -0.57322  SlogP: -1.97  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0478866  Sterimol/B1: 2.18625  Sterimol/B2: 2.79324  Sterimol/B3: 3.51971
  Sterimol/B4: 6.60174  Sterimol/L: 15.0632 
 
 Surface and Volume Properties
  Accessible surface: 464.265  Positive charged surface: 334.863  Negative charged surface: 129.402  Volume: 204.875
  Hydrophobic surface: 182.665  Hydrophilic surface: 281.6
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03215882
PUBCHEM-ZINC05160136