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CHEMBRIDGE-ZINC03765411

 MMsINC code: MMs00754696
Type: Neutral
Formula: C14H18N4O2
SMILES:   O(C)c1cc(NC(=O)NCCc2nc[nH]c2)c(cc1)C
InChI:   InChI=1/C14H18N4O2/c1-10-3-4-12(20-2)7-13(10)18-14(19)16-6-5-11-8-15-9-17-11/h3-4,7-9H,5-6H2,1-2H3,(H,15,17)(H2,16,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.9798 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.324 g/mol  logS: -2.22555  SlogP: 2.09089  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.018023  Sterimol/B1: 1.969  Sterimol/B2: 2.53917  Sterimol/B3: 3.15692
  Sterimol/B4: 8.57236  Sterimol/L: 16.5049 
 
 Surface and Volume Properties
  Accessible surface: 542.159  Positive charged surface: 409.321  Negative charged surface: 132.839  Volume: 267.5
  Hydrophobic surface: 410.488  Hydrophilic surface: 131.671
 
 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


MMs00754697
CHEMBRIDGE-ZINC03765411