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PUBCHEM-ZINC06243804

 MMsINC code: MMs03634028
Type: Neutral
Formula: C15H16N4O4
SMILES:   O=C1NCCN1C(=O)NC(Cc1c2c([nH]c1)cccc2)C(O)=O
InChI:   InChI=1/C15H16N4O4/c20-13(21)12(18-15(23)19-6-5-16-14(19)22)7-9-8-17-11-4-2-1-3-10(9)11/h1-4,8,12,17H,5-7H2,(H,16,22)(H,18,23)(H,20,21)/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.4383 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.317 g/mol  logS: -1.99082  SlogP: 0.89837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156765  Sterimol/B1: 3.28731  Sterimol/B2: 4.52487  Sterimol/B3: 5.20723
  Sterimol/B4: 6.92291  Sterimol/L: 13.8115 
 
 Surface and Volume Properties
  Accessible surface: 534.806  Positive charged surface: 338.16  Negative charged surface: 192.753  Volume: 281.625
  Hydrophobic surface: 301.399  Hydrophilic surface: 233.407
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03634029
PUBCHEM-ZINC06243804