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IBS-ZINC04728878

 MMsINC code: MMs01889729
Type: Neutral
Formula: C9H15N3O
SMILES:   O=C1NC(=NC=C1C)N(CC)CC
InChI:   InChI=1/C9H15N3O/c1-4-12(5-2)9-10-6-7(3)8(13)11-9/h6H,4-5H2,1-3H3,(H,10,11,13)

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Potential Energy
Epot(MMFF94)=-14.5608 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.239 g/mol  logS: -1.0732  SlogP: 0.7178  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0901757  Sterimol/B1: 2.26048  Sterimol/B2: 2.35075  Sterimol/B3: 3.52572
  Sterimol/B4: 6.64053  Sterimol/L: 10.7188 
 
 Surface and Volume Properties
  Accessible surface: 394.906  Positive charged surface: 286.249  Negative charged surface: 108.657  Volume: 186.5
  Hydrophobic surface: 270.529  Hydrophilic surface: 124.377
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.