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PUBCHEM-ZINC06691862

 MMsINC code: MMs03839409
Type: Neutral
Formula: C10H21N3O
SMILES:   O\N=C(\N)/CCCCN1CCCCC1
InChI:   InChI=1/C10H21N3O/c11-10(12-14)6-2-5-9-13-7-3-1-4-8-13/h14H,1-9H2,(H2,11,12)

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Potential Energy
Epot(MMFF94)=18.0874 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.298 g/mol  logS: -0.62182  SlogP: 1.389  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0461524  Sterimol/B1: 2.86582  Sterimol/B2: 3.3529  Sterimol/B3: 3.45003
  Sterimol/B4: 4.06636  Sterimol/L: 14.7007 
 
 Surface and Volume Properties
  Accessible surface: 458.011  Positive charged surface: 380.372  Negative charged surface: 77.6382  Volume: 212.375
  Hydrophobic surface: 317.399  Hydrophilic surface: 140.612
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs03839410
PUBCHEM-ZINC06691862