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IBS-ZINC02342060

 MMsINC code: MMs01837631
Type: Neutral
Formula: C17H20N4O4
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)/t13-,14+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.8788 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.371 g/mol  logS: -3.10027  SlogP: 2.2413  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123855  Sterimol/B1: 2.8497  Sterimol/B2: 3.1705  Sterimol/B3: 4.60922
  Sterimol/B4: 8.57867  Sterimol/L: 15.4062 
 
 Surface and Volume Properties
  Accessible surface: 561.25  Positive charged surface: 331.166  Negative charged surface: 230.083  Volume: 314.625
  Hydrophobic surface: 405.502  Hydrophilic surface: 155.748
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01837632
IBS-ZINC02342060