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PHARMEK-ZINC04311346

 MMsINC code: MMs02624379
Type: Neutral
Formula: C21H19N5O3
SMILES:   OC1=NC(=O)N(C(=O)C1\C=N\CCCn1ccnc1)c1c2c(ccc1)cccc2
InChI:   InChI=1/C21H19N5O3/c27-19-17(13-22-9-4-11-25-12-10-23-14-25)20(28)26(21(29)24-19)18-8-3-6-15-5-1-2-7-16(15)18/h1-3,5-8,10,12-14,17H,4,9,11H2,(H,24,27,29)/b22-13+/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=67.498 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.415 g/mol  logS: -4.41972  SlogP: 3.5031  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0931566  Sterimol/B1: 2.73501  Sterimol/B2: 3.61315  Sterimol/B3: 6.66938
  Sterimol/B4: 8.0319  Sterimol/L: 17.4976 
 
 Surface and Volume Properties
  Accessible surface: 673.2  Positive charged surface: 421.75  Negative charged surface: 243.712  Volume: 363
  Hydrophobic surface: 489.63  Hydrophilic surface: 183.57
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.