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ENAMINE-ZINC06552841

 MMsINC code: MMs01672649
Type: Neutral
Formula: C18H17N5O3
SMILES:   O=C1N(C)C(=O)N(c2ncn(c12)CC(=O)c1c2c([nH]c1C)cccc2)C
InChI:   InChI=1/C18H17N5O3/c1-10-14(11-6-4-5-7-12(11)20-10)13(24)8-23-9-19-16-15(23)17(25)22(3)18(26)21(16)2/h4-7,9,20H,8H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.7725 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.366 g/mol  logS: -3.39087  SlogP: 2.46392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0272323  Sterimol/B1: 1.9707  Sterimol/B2: 3.02794  Sterimol/B3: 3.2181
  Sterimol/B4: 8.6011  Sterimol/L: 15.8284 
 
 Surface and Volume Properties
  Accessible surface: 569.23  Positive charged surface: 386.884  Negative charged surface: 177.526  Volume: 321.5
  Hydrophobic surface: 440.006  Hydrophilic surface: 129.224
 
 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


MMs01672650
ENAMINE-ZINC06552841