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CHEMDIV-ZINC06900714

 MMsINC code: MMs01058914
Type: Neutral
Formula: C19H21N5O
SMILES:   O=C(N1CCN(CC1)C)c1ccc(-n2c3ncccc3nc2C)cc1
InChI:   InChI=1/C19H21N5O/c1-14-21-17-4-3-9-20-18(17)24(14)16-7-5-15(6-8-16)19(25)23-12-10-22(2)11-13-23/h3-9H,10-13H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.319 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.411 g/mol  logS: -3.58053  SlogP: 2.11652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0406016  Sterimol/B1: 2.3294  Sterimol/B2: 3.20313  Sterimol/B3: 3.66988
  Sterimol/B4: 7.71584  Sterimol/L: 18.1922 
 
 Surface and Volume Properties
  Accessible surface: 595.44  Positive charged surface: 437.969  Negative charged surface: 157.471  Volume: 326.125
  Hydrophobic surface: 524.601  Hydrophilic surface: 70.839
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs01058915
CHEMDIV-ZINC06900714