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COMGENEX-ZINC06690738

 MMsINC code: MMs01186250
Type: Neutral
Formula: C16H22N4O3
SMILES:   OC(=O)c1cc2nc(n(c2cc1)CC)C(NC(=O)NC(C)C)C
InChI:   InChI=1/C16H22N4O3/c1-5-20-13-7-6-11(15(21)22)8-12(13)19-14(20)10(4)18-16(23)17-9(2)3/h6-10H,5H2,1-4H3,(H,21,22)(H2,17,18,23)/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-0.986578 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.377 g/mol  logS: -2.796  SlogP: 2.8849  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0705016  Sterimol/B1: 2.43191  Sterimol/B2: 3.48783  Sterimol/B3: 4.33956
  Sterimol/B4: 8.89007  Sterimol/L: 17.4431 
 
 Surface and Volume Properties
  Accessible surface: 591.836  Positive charged surface: 385.449  Negative charged surface: 206.387  Volume: 309.875
  Hydrophobic surface: 336.669  Hydrophilic surface: 255.167
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01186251
COMGENEX-ZINC06690738