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ASINEX-ZINC04502262

 MMsINC code: MMs00344068
Type: Ionized
Formula: C16H15N4O3-
SMILES:   O=C(Nc1nn(c2nc3c(cc12)cccc3)CC)CCC(=O)[O-]
InChI:   InChI=1/C16H16N4O3/c1-2-20-16-11(9-10-5-3-4-6-12(10)17-16)15(19-20)18-13(21)7-8-14(22)23/h3-6,9H,2,7-8H2,1H3,(H,22,23)(H,18,19,21)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.8155 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.321 g/mol  logS: -4.2479  SlogP: 1.3394  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0212148  Sterimol/B1: 2.11041  Sterimol/B2: 2.50553  Sterimol/B3: 3.43496
  Sterimol/B4: 9.50792  Sterimol/L: 17.5584 
 
 Surface and Volume Properties
  Accessible surface: 563.385  Positive charged surface: 332.205  Negative charged surface: 221.059  Volume: 285
  Hydrophobic surface: 365.756  Hydrophilic surface: 197.629
 
 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:


MMs00344067
ASINEX-ZINC04502262