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CHEMBLOCK-ZINC04686932

 MMsINC code: MMs00569003
Type: Neutral
Formula: C17H16N4O3
SMILES:   O1CCOC12N=C(N)C1(C#N)C2(C#N)C1c1ccccc1OCC
InChI:   InChI=1/C17H16N4O3/c1-2-22-12-6-4-3-5-11(12)13-15(9-18)14(20)21-17(16(13,15)10-19)23-7-8-24-17/h3-6,13H,2,7-8H2,1H3,(H2,20,21)/t13-,15+,16+/m0/s1

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Potential Energy
Epot(MMFF94)=61.6512 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.34 g/mol  logS: -2.90593  SlogP: 1.27387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.224935  Sterimol/B1: 1.98934  Sterimol/B2: 4.12368  Sterimol/B3: 5.0161
  Sterimol/B4: 8.76057  Sterimol/L: 12.8698 
 
 Surface and Volume Properties
  Accessible surface: 555.863  Positive charged surface: 363.779  Negative charged surface: 192.084  Volume: 299.375
  Hydrophobic surface: 333.765  Hydrophilic surface: 222.098
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.