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CHEMDIV-ZINC00204648

 MMsINC code: MMs00839162
Type: Neutral
Formula: C18H13N5O
SMILES:   O1c2[nH]c(nc2C(C(C#N)=C1N)c1cccnc1)-c1ccccc1
InChI:   InChI=1/C18H13N5O/c19-9-13-14(12-7-4-8-21-10-12)15-18(24-16(13)20)23-17(22-15)11-5-2-1-3-6-11/h1-8,10,14H,20H2,(H,22,23)/t14-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.6076 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.336 g/mol  logS: -4.78337  SlogP: 2.68988  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0858197  Sterimol/B1: 3.61296  Sterimol/B2: 4.02525  Sterimol/B3: 5.08487
  Sterimol/B4: 6.16005  Sterimol/L: 15.3271 
 
 Surface and Volume Properties
  Accessible surface: 551.633  Positive charged surface: 325.415  Negative charged surface: 226.218  Volume: 292
  Hydrophobic surface: 394.993  Hydrophilic surface: 156.64
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.