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PUBCHEM-ZINC05625837

 MMsINC code: MMs03328390
Type: Neutral
Formula: C13H16N4O
SMILES:   O=C1N=C(NC(=C1)C)NCc1cc(ccc1)CN
InChI:   InChI=1/C13H16N4O/c1-9-5-12(18)17-13(16-9)15-8-11-4-2-3-10(6-11)7-14/h2-6H,7-8,14H2,1H3,(H2,15,16,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.25497 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.298 g/mol  logS: -2.2468  SlogP: 1.1573  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0936297  Sterimol/B1: 2.32671  Sterimol/B2: 3.04628  Sterimol/B3: 5.21051
  Sterimol/B4: 6.1159  Sterimol/L: 15.1661 
 
 Surface and Volume Properties
  Accessible surface: 498.582  Positive charged surface: 324.012  Negative charged surface: 174.569  Volume: 241.625
  Hydrophobic surface: 313.801  Hydrophilic surface: 184.781
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs03328391
PUBCHEM-ZINC05625837