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ASINEX-ZINC04502247

 MMsINC code: MMs00344044
Type: Ionized
Formula: C17H17N4O3-
SMILES:   O=C(Nc1nn(c2nc3c(cc12)cccc3C)CC)CCC(=O)[O-]
InChI:   InChI=1/C17H18N4O3/c1-3-21-17-12(9-11-6-4-5-10(2)15(11)19-17)16(20-21)18-13(22)7-8-14(23)24/h4-6,9H,3,7-8H2,1-2H3,(H,23,24)(H,18,20,22)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.8617 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.348 g/mol  logS: -4.40837  SlogP: 1.64782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0207608  Sterimol/B1: 2.10732  Sterimol/B2: 2.49369  Sterimol/B3: 3.48068
  Sterimol/B4: 9.63959  Sterimol/L: 17.8989 
 
 Surface and Volume Properties
  Accessible surface: 577.752  Positive charged surface: 348.866  Negative charged surface: 219.593  Volume: 302
  Hydrophobic surface: 388.24  Hydrophilic surface: 189.512
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs00344043
ASINEX-ZINC04502247