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AURORAFEINCHEMIE-ZINC02424043

 MMsINC code: MMs00453367
Type: Neutral
Formula: C20H19N5O3
SMILES:   o1cccc1C(=O)N1CCN(CC1)c1ncnc2c1[nH]c1c2cc(OC)cc1
InChI:   InChI=1/C20H19N5O3/c1-27-13-4-5-15-14(11-13)17-18(23-15)19(22-12-21-17)24-6-8-25(9-7-24)20(26)16-3-2-10-28-16/h2-5,10-12,23H,6-9H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.968 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.404 g/mol  logS: -4.41706  SlogP: 2.6751  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0363907  Sterimol/B1: 3.08516  Sterimol/B2: 3.82161  Sterimol/B3: 4.0186
  Sterimol/B4: 7.69282  Sterimol/L: 18.9476 
 
 Surface and Volume Properties
  Accessible surface: 625.335  Positive charged surface: 426.557  Negative charged surface: 192.644  Volume: 345.25
  Hydrophobic surface: 492.093  Hydrophilic surface: 133.242
 
 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: no related molecules available.