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ENAMINE-ZINC04829773

 MMsINC code: MMs01554746
Type: Neutral
Formula: C17H15N5O3
SMILES:   O=C1N(C)C(=O)N(c2ncn(c12)CC(=O)c1c2c([nH]c1)cccc2)C
InChI:   InChI=1/C17H15N5O3/c1-20-15-14(16(24)21(2)17(20)25)22(9-19-15)8-13(23)11-7-18-12-6-4-3-5-10(11)12/h3-7,9,18H,8H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.3504 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.339 g/mol  logS: -3.07748  SlogP: 2.1555  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117932  Sterimol/B1: 3.2309  Sterimol/B2: 4.18315  Sterimol/B3: 5.32815
  Sterimol/B4: 5.77012  Sterimol/L: 16.2358 
 
 Surface and Volume Properties
  Accessible surface: 559.867  Positive charged surface: 377.581  Negative charged surface: 176.885  Volume: 301.375
  Hydrophobic surface: 406.149  Hydrophilic surface: 153.718
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules


MMs01554747
ENAMINE-ZINC04829773