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IBS-ZINC02411771

 MMsINC code: MMs01855451
Type: Neutral
Formula: C22H20N5O3+
SMILES:   O1C(=O)C(CC1Cc1[n+](c2n(c1)-c1nc3c(nc1C(C#N)=C2O)cccc3)C)CC
InChI:   InChI=1/C22H19N5O3/c1-3-12-8-14(30-22(12)29)9-13-11-27-20-18(15(10-23)19(28)21(27)26(13)2)24-16-6-4-5-7-17(16)25-20/h4-7,11-12,14H,3,8-9H2,1-2H3/p+1/t12-,14-/m0/s1

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Potential Energy
Epot(MMFF94)=104.634 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.434 g/mol  logS: -3.38025  SlogP: 2.75165  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0429557  Sterimol/B1: 2.82439  Sterimol/B2: 4.87285  Sterimol/B3: 4.98192
  Sterimol/B4: 6.81341  Sterimol/L: 19.5208 
 
 Surface and Volume Properties
  Accessible surface: 658.048  Positive charged surface: 452.008  Negative charged surface: 206.04  Volume: 372.125
  Hydrophobic surface: 407.771  Hydrophilic surface: 250.277
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 2
  Chiral centers: 2
 
 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.