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NANOSIN-ZINC04762867

 MMsINC code: MMs02212482
Type: Neutral
Formula: C18H17N5O2
SMILES:   Oc1c(cccc1\C=N/NC(=O)Cn1nnc2c1cccc2)CC=C
InChI:   InChI=1/C18H17N5O2/c1-2-6-13-7-5-8-14(18(13)25)11-19-21-17(24)12-23-16-10-4-3-9-15(16)20-22-23/h2-5,7-11,25H,1,6,12H2,(H,21,24)/b19-11-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.686 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.367 g/mol  logS: -4.02659  SlogP: 2.28207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0448065  Sterimol/B1: 3.10185  Sterimol/B2: 3.83679  Sterimol/B3: 4.1466
  Sterimol/B4: 4.44244  Sterimol/L: 19.773 
 
 Surface and Volume Properties
  Accessible surface: 600.027  Positive charged surface: 336.851  Negative charged surface: 263.176  Volume: 317.375
  Hydrophobic surface: 385.871  Hydrophilic surface: 214.156
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.