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CHEMDIV-ZINC02947859

 MMsINC code: MMs00896571
Type: Neutral
Formula: C19H18N4O3
SMILES:   o1cccc1CNC(=O)C(N1N2C(=NC(=O)C=C2C)c2c1cccc2)C
InChI:   InChI=1/C19H18N4O3/c1-12-10-17(24)21-18-15-7-3-4-8-16(15)23(22(12)18)13(2)19(25)20-11-14-6-5-9-26-14/h3-10,13H,11H2,1-2H3,(H,20,25)/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=118.855 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.378 g/mol  logS: -4.60515  SlogP: 2.4785  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0943775  Sterimol/B1: 3.10189  Sterimol/B2: 3.7281  Sterimol/B3: 4.1694
  Sterimol/B4: 8.78146  Sterimol/L: 15.7355 
 
 Surface and Volume Properties
  Accessible surface: 591.345  Positive charged surface: 313.643  Negative charged surface: 277.702  Volume: 326.25
  Hydrophobic surface: 448.941  Hydrophilic surface: 142.404
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.