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ASINEX-ZINC00257739

 MMsINC code: MMs00101068
Type: Neutral
Formula: C15H15N5O
SMILES:   O=C(N\N=C\c1c2c(n(c1)C)cccc2)c1[nH]nc(c1)C
InChI:   InChI=1/C15H15N5O/c1-10-7-13(18-17-10)15(21)19-16-8-11-9-20(2)14-6-4-3-5-12(11)14/h3-9H,1-2H3,(H,17,18)(H,19,21)/b16-8+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.6007 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.319 g/mol  logS: -2.62441  SlogP: 2.33292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00413249  Sterimol/B1: 2.10496  Sterimol/B2: 2.51204  Sterimol/B3: 4.75906
  Sterimol/B4: 4.87833  Sterimol/L: 17.5471 
 
 Surface and Volume Properties
  Accessible surface: 541.542  Positive charged surface: 332.808  Negative charged surface: 203.149  Volume: 273.25
  Hydrophobic surface: 388.635  Hydrophilic surface: 152.907
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00101069
ASINEX-ZINC00257739