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CHEMBLOCK-ZINC01443592

 MMsINC code: MMs00527562
Type: Neutral
Formula: C14H15N5O
SMILES:   O(Cc1ccccc1)C(n1c2ncnc(N)c2nc1)C
InChI:   InChI=1/C14H15N5O/c1-10(20-7-11-5-3-2-4-6-11)19-9-18-12-13(15)16-8-17-14(12)19/h2-6,8-10H,7H2,1H3,(H2,15,16,17)/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=49.6425 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.308 g/mol  logS: -3.51657  SlogP: 2.5057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0759322  Sterimol/B1: 2.16356  Sterimol/B2: 2.52546  Sterimol/B3: 4.36782
  Sterimol/B4: 6.49307  Sterimol/L: 15.6654 
 
 Surface and Volume Properties
  Accessible surface: 519.412  Positive charged surface: 360.018  Negative charged surface: 159.394  Volume: 258.5
  Hydrophobic surface: 333.725  Hydrophilic surface: 185.687
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.