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ASINEX-ZINC00754611

 MMsINC code: MMs00157029
Type: Neutral
Formula: C17H17Cl2N5O
SMILES:   Clc1cc(N2C(N=C(N=C2N)N)(C)C)ccc1Oc1ccc(Cl)cc1
InChI:   InChI=1/C17H17Cl2N5O/c1-17(2)23-15(20)22-16(21)24(17)11-5-8-14(13(19)9-11)25-12-6-3-10(18)4-7-12/h3-9H,1-2H3,(H4,20,21,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.7739 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.263 g/mol  logS: -6.06276  SlogP: 3.9712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114148  Sterimol/B1: 2.40421  Sterimol/B2: 4.74939  Sterimol/B3: 4.89103
  Sterimol/B4: 6.2966  Sterimol/L: 17.5129 
 
 Surface and Volume Properties
  Accessible surface: 603.465  Positive charged surface: 316.488  Negative charged surface: 286.976  Volume: 333
  Hydrophobic surface: 412.796  Hydrophilic surface: 190.669
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.