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CHEMDIV-ZINC02917083

 MMsINC code: MMs00890659
Type: Neutral
Formula: C19H21N5O3
SMILES:   O=C1N(CCC1)CCCNC(=O)c1n(c2N=C3N(C=CC=C3)C(=O)c2c1)C
InChI:   InChI=1/C19H21N5O3/c1-22-14(18(26)20-8-5-10-23-9-4-7-16(23)25)12-13-17(22)21-15-6-2-3-11-24(15)19(13)27/h2-3,6,11-12H,4-5,7-10H2,1H3,(H,20,26)

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Potential Energy
Epot(MMFF94)=39.1098 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.409 g/mol  logS: -2.46111  SlogP: 1.6959  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0204264  Sterimol/B1: 1.969  Sterimol/B2: 3.30807  Sterimol/B3: 4.16072
  Sterimol/B4: 8.15017  Sterimol/L: 20.368 
 
 Surface and Volume Properties
  Accessible surface: 642.967  Positive charged surface: 425.926  Negative charged surface: 217.041  Volume: 343.875
  Hydrophobic surface: 504.526  Hydrophilic surface: 138.441
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.