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NCID-ZINC01733669

 MMsINC code: MMs02356063
Type: Neutral
Formula: C9H13N3O2
SMILES:   OC(=O)C(N(CCC#N)CCC#N)C
InChI:   InChI=1/C9H13N3O2/c1-8(9(13)14)12(6-2-4-10)7-3-5-11/h8H,2-3,6-7H2,1H3,(H,13,14)/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=54.1789 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.222 g/mol  logS: -0.33006  SlogP: 0.588868  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.231852  Sterimol/B1: 2.14136  Sterimol/B2: 3.7445  Sterimol/B3: 5.13236
  Sterimol/B4: 5.6308  Sterimol/L: 12.745 
 
 Surface and Volume Properties
  Accessible surface: 405.867  Positive charged surface: 251.77  Negative charged surface: 154.097  Volume: 189.375
  Hydrophobic surface: 146.182  Hydrophilic surface: 259.685
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: no related molecules available.