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NCID-ZINC01857620

 MMsINC code: MMs02372598
Type: Neutral
Formula: C9H16N4O2
SMILES:   O(C(=O)C(N)CCCNC(N)=N)CC#C
InChI:   InChI=1/C9H16N4O2/c1-2-6-15-8(14)7(10)4-3-5-13-9(11)12/h1,7H,3-6,10H2,(H4,11,12,13)/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=-12.0748 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.253 g/mol  logS: -1.3328  SlogP: -1.24662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0526849  Sterimol/B1: 2.82911  Sterimol/B2: 3.13662  Sterimol/B3: 4.32412
  Sterimol/B4: 5.3153  Sterimol/L: 15.5719 
 
 Surface and Volume Properties
  Accessible surface: 468.98  Positive charged surface: 299.474  Negative charged surface: 169.506  Volume: 211.125
  Hydrophobic surface: 208.851  Hydrophilic surface: 260.129
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  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


MMs02372599
NCID-ZINC01857620