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IBS-ZINC02439554

 MMsINC code: MMs01864879
Type: Neutral
Formula: C17H22N4O4
SMILES:   O=C1N(N=Nc2c1cccc2)C(C(C)C)C(=O)NC(C(C)C)C(O)=O
InChI:   InChI=1/C17H22N4O4/c1-9(2)13(17(24)25)18-15(22)14(10(3)4)21-16(23)11-7-5-6-8-12(11)19-20-21/h5-10,13-14H,1-4H3,(H,18,22)(H,24,25)/t13-,14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.1609 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.387 g/mol  logS: -3.38463  SlogP: 2.3911  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113948  Sterimol/B1: 2.32882  Sterimol/B2: 3.45711  Sterimol/B3: 5.62096
  Sterimol/B4: 6.85486  Sterimol/L: 16.1076 
 
 Surface and Volume Properties
  Accessible surface: 578.685  Positive charged surface: 340.424  Negative charged surface: 238.261  Volume: 322.625
  Hydrophobic surface: 380.972  Hydrophilic surface: 197.713
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  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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Ions/Tautomers related molecules


MMs01864880
IBS-ZINC02439554