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NCID-ZINC01654710

 MMsINC code: MMs02293400
Type: Neutral
Formula: C9H16N4O2
SMILES:   OC(=O)C(NCC#C)CCCNC(N)=N
InChI:   InChI=1/C9H16N4O2/c1-2-5-12-7(8(14)15)4-3-6-13-9(10)11/h1,7,12H,3-6H2,(H,14,15)(H4,10,11,13)/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=-22.1826 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.253 g/mol  logS: -0.99605  SlogP: -1.07432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0573021  Sterimol/B1: 2.6845  Sterimol/B2: 3.09779  Sterimol/B3: 5.43993
  Sterimol/B4: 5.46375  Sterimol/L: 13.4499 
 
 Surface and Volume Properties
  Accessible surface: 461.776  Positive charged surface: 296.156  Negative charged surface: 165.62  Volume: 212.875
  Hydrophobic surface: 198.143  Hydrophilic surface: 263.633
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  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


MMs02293401
NCID-ZINC01654710