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ASINEX-ZINC00276040

 MMsINC code: MMs00106016
Type: Neutral
Formula: C16H15N5O
SMILES:   O=C(N\N=C\c1cccnc1)Cn1c2c(nc1C)cccc2
InChI:   InChI=1/C16H15N5O/c1-12-19-14-6-2-3-7-15(14)21(12)11-16(22)20-18-10-13-5-4-8-17-9-13/h2-10H,11H2,1H3,(H,20,22)/b18-10+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.307 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.33 g/mol  logS: -2.61245  SlogP: 2.15642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0724063  Sterimol/B1: 2.16056  Sterimol/B2: 3.01652  Sterimol/B3: 4.29621
  Sterimol/B4: 8.08465  Sterimol/L: 17.0134 
 
 Surface and Volume Properties
  Accessible surface: 558.245  Positive charged surface: 360.706  Negative charged surface: 197.54  Volume: 283.125
  Hydrophobic surface: 444.23  Hydrophilic surface: 114.015
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00106017
ASINEX-ZINC00276040