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IBS-ZINC00054122

 MMsINC code: MMs01728884
Type: Neutral
Formula: C18H19N5O
SMILES:   O=C(N\N=C\c1c2c([nH]c1C)cccc2)c1n[nH]c2c1CCCC2
InChI:   InChI=1/C18H19N5O/c1-11-14(12-6-2-4-8-15(12)20-11)10-19-23-18(24)17-13-7-3-5-9-16(13)21-22-17/h2,4,6,8,10,20H,3,5,7,9H2,1H3,(H,21,22)(H,23,24)/b19-10+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.2531 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.384 g/mol  logS: -3.81921  SlogP: 2.84206  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00879926  Sterimol/B1: 2.39783  Sterimol/B2: 2.92793  Sterimol/B3: 2.98272
  Sterimol/B4: 7.05598  Sterimol/L: 19.2454 
 
 Surface and Volume Properties
  Accessible surface: 589.385  Positive charged surface: 398.46  Negative charged surface: 185.11  Volume: 309.875
  Hydrophobic surface: 424.602  Hydrophilic surface: 164.783
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs01728885
IBS-ZINC00054122