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PUBCHEM-ZINC05644224

 MMsINC code: MMs03333206
Type: Neutral
Formula: C15H18N4O2
SMILES:   OC(=O)c1c2c(ncnc2N2CCN(CC2)CC)ccc1
InChI:   InChI=1/C15H18N4O2/c1-2-18-6-8-19(9-7-18)14-13-11(15(20)21)4-3-5-12(13)16-10-17-14/h3-5,10H,2,6-9H2,1H3,(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.872 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.335 g/mol  logS: -2.71643  SlogP: 1.4699  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0966254  Sterimol/B1: 2.55512  Sterimol/B2: 4.57105  Sterimol/B3: 4.63266
  Sterimol/B4: 5.4683  Sterimol/L: 14.7659 
 
 Surface and Volume Properties
  Accessible surface: 487.451  Positive charged surface: 363.328  Negative charged surface: 119.998  Volume: 272.625
  Hydrophobic surface: 338.305  Hydrophilic surface: 149.146
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03333207
PUBCHEM-ZINC05644224