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CHEMBLOCK-ZINC00041882

 MMsINC code: MMs00488095
Type: Neutral
Formula: C15H14N4O2
SMILES:   O(C)c1ccccc1C(C(C#N)C#N)c1c([nH]nc1O)C
InChI:   InChI=1/C15H14N4O2/c1-9-13(15(20)19-18-9)14(10(7-16)8-17)11-5-3-4-6-12(11)21-2/h3-6,10,14H,1-2H3,(H2,18,19,20)/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=65.0934 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.303 g/mol  logS: -2.32271  SlogP: 2.22759  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.349326  Sterimol/B1: 2.29447  Sterimol/B2: 3.54762  Sterimol/B3: 5.85592
  Sterimol/B4: 7.28656  Sterimol/L: 10.7022 
 
 Surface and Volume Properties
  Accessible surface: 492.101  Positive charged surface: 284.408  Negative charged surface: 207.693  Volume: 265.625
  Hydrophobic surface: 261.588  Hydrophilic surface: 230.513
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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


MMs00488096
CHEMBLOCK-ZINC00041882