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NCID-ZINC00335754

 MMsINC code: MMs02214162
Type: Neutral
Formula: C12H15N3O
SMILES:   OCC(Nc1nncc2c1cccc2)CC
InChI:   InChI=1/C12H15N3O/c1-2-10(8-16)14-12-11-6-4-3-5-9(11)7-13-15-12/h3-7,10,16H,2,8H2,1H3,(H,14,15)/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=74.6071 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.272 g/mol  logS: -2.4316  SlogP: 1.8126  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0882104  Sterimol/B1: 2.31392  Sterimol/B2: 2.37646  Sterimol/B3: 4.23769
  Sterimol/B4: 6.30702  Sterimol/L: 12.2364 
 
 Surface and Volume Properties
  Accessible surface: 427.585  Positive charged surface: 291.673  Negative charged surface: 126.155  Volume: 214.625
  Hydrophobic surface: 331.854  Hydrophilic surface: 95.731
 
 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.