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OTAVA-ZINC01795350

 MMsINC code: MMs02563970
Type: Neutral
Formula: C16H19N5O3
SMILES:   Oc1ccc(cc1)C1n2nc(nc2NC(=C)C1C(=O)N)CCCO
InChI:   InChI=1/C16H19N5O3/c1-9-13(15(17)24)14(10-4-6-11(23)7-5-10)21-16(18-9)19-12(20-21)3-2-8-22/h4-7,13-14,22-23H,1-3,8H2,(H2,17,24)(H,18,19,20)/t13-,14+/m1/s1

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Potential Energy
Epot(MMFF94)=68.7168 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.36 g/mol  logS: -2.29328  SlogP: 0.63417  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.157811  Sterimol/B1: 2.52803  Sterimol/B2: 4.55844  Sterimol/B3: 6.11286
  Sterimol/B4: 7.93044  Sterimol/L: 14.0674 
 
 Surface and Volume Properties
  Accessible surface: 579.45  Positive charged surface: 398.938  Negative charged surface: 180.512  Volume: 299.25
  Hydrophobic surface: 298.08  Hydrophilic surface: 281.37
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.