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PUBCHEM-ZINC06361482

 MMsINC code: MMs03686975
Type: Neutral
Formula: C9H18N4O2
SMILES:   OC(=O)C(N)CC1CCCN(C1)C(N)=N
InChI:   InChI=1/C9H18N4O2/c10-7(8(14)15)4-6-2-1-3-13(5-6)9(11)12/h6-7H,1-5,10H2,(H3,11,12)(H,14,15)/t6-,7-/m0/s1

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Potential Energy
Epot(MMFF94)=14.0745 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.269 g/mol  logS: -0.32277  SlogP: -0.60613  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0852292  Sterimol/B1: 2.43162  Sterimol/B2: 2.55598  Sterimol/B3: 3.40199
  Sterimol/B4: 6.46503  Sterimol/L: 12.7402 
 
 Surface and Volume Properties
  Accessible surface: 414.109  Positive charged surface: 309.664  Negative charged surface: 104.446  Volume: 205
  Hydrophobic surface: 168.085  Hydrophilic surface: 246.024
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03686976
PUBCHEM-ZINC06361482