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IBS-ZINC02248022

 MMsINC code: MMs01814682
Type: Neutral
Formula: C14H16N4O2
SMILES:   O=C(NCCCn1ccnc1)\C(=N\O)\c1ccccc1
InChI:   InChI=1/C14H16N4O2/c19-14(13(17-20)12-5-2-1-3-6-12)16-7-4-9-18-10-8-15-11-18/h1-3,5-6,8,10-11,20H,4,7,9H2,(H,16,19)/b17-13-

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Potential Energy
Epot(MMFF94)=59.9965 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.308 g/mol  logS: -2.17192  SlogP: 1.5343  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0587114  Sterimol/B1: 2.76345  Sterimol/B2: 3.06447  Sterimol/B3: 4.33399
  Sterimol/B4: 7.42935  Sterimol/L: 16.6195 
 
 Surface and Volume Properties
  Accessible surface: 542.641  Positive charged surface: 357.92  Negative charged surface: 184.721  Volume: 263.125
  Hydrophobic surface: 391.829  Hydrophilic surface: 150.812
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.