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PUBCHEM-ZINC02490104

 MMsINC code: MMs02889326
Type: Neutral
Formula: C10H15N3O
SMILES:   O1C(CN(CC1C)c1ncccn1)C
InChI:   InChI=1/C10H15N3O/c1-8-6-13(7-9(2)14-8)10-11-4-3-5-12-10/h3-5,8-9H,6-7H2,1-2H3/t8-,9-/m1/s1

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Potential Energy
Epot(MMFF94)=71.3666 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.25 g/mol  logS: -1.76279  SlogP: 1.0902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11998  Sterimol/B1: 2.15199  Sterimol/B2: 2.41747  Sterimol/B3: 4.12251
  Sterimol/B4: 6.30316  Sterimol/L: 12.0826 
 
 Surface and Volume Properties
  Accessible surface: 402.511  Positive charged surface: 323.566  Negative charged surface: 78.9445  Volume: 195.125
  Hydrophobic surface: 321.894  Hydrophilic surface: 80.617
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.