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IBS-ZINC01901746

 MMsINC code: MMs01780296
Type: Neutral
Formula: C10H14N4O2
SMILES:   O=C(NCCCN)c1ccc(nc1)\C=N\O
InChI:   InChI=1/C10H14N4O2/c11-4-1-5-12-10(15)8-2-3-9(7-14-16)13-6-8/h2-3,6-7,16H,1,4-5,11H2,(H,12,15)/b14-7+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.9621 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.248 g/mol  logS: -0.14025  SlogP: -0.0317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0104978  Sterimol/B1: 2.31473  Sterimol/B2: 2.50719  Sterimol/B3: 2.53452
  Sterimol/B4: 6.17751  Sterimol/L: 16.6889 
 
 Surface and Volume Properties
  Accessible surface: 464.101  Positive charged surface: 332.932  Negative charged surface: 131.169  Volume: 212.625
  Hydrophobic surface: 237.725  Hydrophilic surface: 226.376
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs01780297
IBS-ZINC01901746