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NCID-ZINC01609674

 MMsINC code: MMs02260734
Type: Neutral
Formula: C10H13N3O
SMILES:   O=C(N)c1ccc(nc1)N1CCCC1
InChI:   InChI=1/C10H13N3O/c11-10(14)8-3-4-9(12-7-8)13-5-1-2-6-13/h3-4,7H,1-2,5-6H2,(H2,11,14)

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Potential Energy
Epot(MMFF94)=77.7182 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.234 g/mol  logS: -1.16991  SlogP: 0.7807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0493497  Sterimol/B1: 2.42465  Sterimol/B2: 2.9825  Sterimol/B3: 3.19853
  Sterimol/B4: 4.84822  Sterimol/L: 12.6336 
 
 Surface and Volume Properties
  Accessible surface: 388.55  Positive charged surface: 289.871  Negative charged surface: 98.6788  Volume: 188.125
  Hydrophobic surface: 259.864  Hydrophilic surface: 128.686
 
 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.