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IBS-ZINC02342060

 MMsINC code: MMs01837632
Type: Ionized
Formula: C17H19N4O4-
SMILES:   O=C1N(N=Nc2c1cccc2)C(C(C)C)C(=O)N1CCCC1C(=O)[O-]
InChI:   InChI=1/C17H20N4O4/c1-10(2)14(16(23)20-9-5-8-13(20)17(24)25)21-15(22)11-6-3-4-7-12(11)18-19-21/h3-4,6-7,10,13-14H,5,8-9H2,1-2H3,(H,24,25)/p-1/t13-,14+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.4392 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.363 g/mol  logS: -3.36072  SlogP: 0.9066  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.163015  Sterimol/B1: 2.91834  Sterimol/B2: 3.92961  Sterimol/B3: 4.43762
  Sterimol/B4: 7.96638  Sterimol/L: 14.5386 
 
 Surface and Volume Properties
  Accessible surface: 558.772  Positive charged surface: 314.367  Negative charged surface: 244.406  Volume: 314.875
  Hydrophobic surface: 415.254  Hydrophilic surface: 143.518
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs01837631
IBS-ZINC02342060