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NCID-ZINC01718603

 MMsINC code: MMs02343909
Type: Neutral
Formula: C8H11N3O2
SMILES:   OC(=O)CN(CCC#N)CCC#N
InChI:   InChI=1/C8H11N3O2/c9-3-1-5-11(6-2-4-10)7-8(12)13/h1-2,5-7H2,(H,12,13)

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Potential Energy
Epot(MMFF94)=34.7387 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.195 g/mol  logS: -0.00285  SlogP: 0.200368  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140417  Sterimol/B1: 2.56239  Sterimol/B2: 3.43279  Sterimol/B3: 4.88234
  Sterimol/B4: 5.46191  Sterimol/L: 12.0944 
 
 Surface and Volume Properties
  Accessible surface: 393.924  Positive charged surface: 251.281  Negative charged surface: 142.643  Volume: 177.125
  Hydrophobic surface: 139.703  Hydrophilic surface: 254.221
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02343910
NCID-ZINC01718603