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IBS-ZINC04028993

 MMsINC code: MMs01875728
Type: Neutral
Formula: C16H18N4O
SMILES:   O(C)c1cc2c3c([nH]c2cc1)C(NCC3)c1cn(nc1)C
InChI:   InChI=1/C16H18N4O/c1-20-9-10(8-18-20)15-16-12(5-6-17-15)13-7-11(21-2)3-4-14(13)19-16/h3-4,7-9,15,17,19H,5-6H2,1-2H3/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.1729 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.347 g/mol  logS: -1.9004  SlogP: 2.59977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0522436  Sterimol/B1: 2.44205  Sterimol/B2: 3.24406  Sterimol/B3: 3.58111
  Sterimol/B4: 8.34635  Sterimol/L: 16.1827 
 
 Surface and Volume Properties
  Accessible surface: 530.057  Positive charged surface: 416.108  Negative charged surface: 108.122  Volume: 277.125
  Hydrophobic surface: 447.794  Hydrophilic surface: 82.263
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs01875729
IBS-ZINC04028993