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IBS-ZINC02317209

 MMsINC code: MMs01830923
Type: Neutral
Formula: C17H20ClN5O4
SMILES:   Clc1ccc(cc1)CN1C(=O)c2n(C)c(nc2N(C)C1=O)NCC(O)CO
InChI:   InChI=1/C17H20ClN5O4/c1-21-13-14(20-16(21)19-7-12(25)9-24)22(2)17(27)23(15(13)26)8-10-3-5-11(18)6-4-10/h3-6,12,24-25H,7-9H2,1-2H3,(H,19,20)/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.0204 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.831 g/mol  logS: -3.18364  SlogP: 1.6764  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0772459  Sterimol/B1: 2.02968  Sterimol/B2: 2.69293  Sterimol/B3: 6.51245
  Sterimol/B4: 8.11308  Sterimol/L: 18.9886 
 
 Surface and Volume Properties
  Accessible surface: 639.047  Positive charged surface: 435.23  Negative charged surface: 203.817  Volume: 346.75
  Hydrophobic surface: 448.773  Hydrophilic surface: 190.274
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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: no related molecules available.