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PUBCHEM-ZINC05566650

 MMsINC code: MMs03308731
Type: Neutral
Formula: C10H15N3O2
SMILES:   O=C1NC(CC1)C(=O)NCCCCC#N
InChI:   InChI=1/C10H15N3O2/c11-6-2-1-3-7-12-10(15)8-4-5-9(14)13-8/h8H,1-5,7H2,(H,12,15)(H,13,14)/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=22.2581 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.249 g/mol  logS: -0.83104  SlogP: 0.075084  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0604044  Sterimol/B1: 2.18526  Sterimol/B2: 3.29409  Sterimol/B3: 3.44509
  Sterimol/B4: 4.50402  Sterimol/L: 16.1424 
 
 Surface and Volume Properties
  Accessible surface: 451.522  Positive charged surface: 315.103  Negative charged surface: 136.419  Volume: 206.25
  Hydrophobic surface: 250.257  Hydrophilic surface: 201.265
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.