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CHEMBLOCK-ZINC01080862

 MMsINC code: MMs00515468
Type: Neutral
Formula: C18H17N5O3
SMILES:   O(C(=O)c1ccc(NC(=O)Cn2nc(nn2)-c2ccccc2)cc1)CC
InChI:   InChI=1/C18H17N5O3/c1-2-26-18(25)14-8-10-15(11-9-14)19-16(24)12-23-21-17(20-22-23)13-6-4-3-5-7-13/h3-11H,2,12H2,1H3,(H,19,24)

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Potential Energy
Epot(MMFF94)=85.8156 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.366 g/mol  logS: -4.6205  SlogP: 2.4219  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0466356  Sterimol/B1: 3.03702  Sterimol/B2: 3.21399  Sterimol/B3: 4.55638
  Sterimol/B4: 6.35462  Sterimol/L: 20.949 
 
 Surface and Volume Properties
  Accessible surface: 654.486  Positive charged surface: 381.515  Negative charged surface: 272.971  Volume: 325.625
  Hydrophobic surface: 486.814  Hydrophilic surface: 167.672
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.