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CHEMBRIDGE-ZINC04741498

 MMsINC code: MMs00782178
Type: Neutral
Formula: C15H18N4O3
SMILES:   O(C(=O)c1ccc(NC(=O)NCCc2nc[nH]c2)cc1)CC
InChI:   InChI=1/C15H18N4O3/c1-2-22-14(20)11-3-5-12(6-4-11)19-15(21)17-8-7-13-9-16-10-18-13/h3-6,9-10H,2,7-8H2,1H3,(H,16,18)(H2,17,19,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.5215 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.334 g/mol  logS: -2.72364  SlogP: 1.95057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.016112  Sterimol/B1: 2.44358  Sterimol/B2: 3.60403  Sterimol/B3: 3.70712
  Sterimol/B4: 4.4506  Sterimol/L: 21.0013 
 
 Surface and Volume Properties
  Accessible surface: 586.405  Positive charged surface: 420.462  Negative charged surface: 165.944  Volume: 287
  Hydrophobic surface: 393.742  Hydrophilic surface: 192.663
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs00782179
CHEMBRIDGE-ZINC04741498