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NANOSIN-ZINC01507974

 MMsINC code: MMs02195629
Type: Neutral
Formula: C15H21ClN4
SMILES:   Clc1cc2nc(nc(NCCN(CC)CC)c2cc1)C
InChI:   InChI=1/C15H21ClN4/c1-4-20(5-2)9-8-17-15-13-7-6-12(16)10-14(13)18-11(3)19-15/h6-7,10H,4-5,8-9H2,1-3H3,(H,17,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.9707 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.814 g/mol  logS: -3.52103  SlogP: 3.34532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0617947  Sterimol/B1: 2.68157  Sterimol/B2: 4.00059  Sterimol/B3: 4.69581
  Sterimol/B4: 6.65811  Sterimol/L: 16.0621 
 
 Surface and Volume Properties
  Accessible surface: 565.437  Positive charged surface: 361.827  Negative charged surface: 199.129  Volume: 290.25
  Hydrophobic surface: 470.908  Hydrophilic surface: 94.529
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs02195630
NANOSIN-ZINC01507974