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COMGENEX-ZINC06690738

 MMsINC code: MMs01186251
Type: Ionized
Formula: C16H21N4O3-
SMILES:   O=C([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)/p-1/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-5.63585 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.369 g/mol  logS: -3.05645  SlogP: 1.5502  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0800167  Sterimol/B1: 2.41653  Sterimol/B2: 3.54067  Sterimol/B3: 4.41497
  Sterimol/B4: 9.43866  Sterimol/L: 17.0387 
 
 Surface and Volume Properties
  Accessible surface: 588.903  Positive charged surface: 360.165  Negative charged surface: 228.738  Volume: 307.25
  Hydrophobic surface: 352.108  Hydrophilic surface: 236.795
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs01186250
COMGENEX-ZINC06690738