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AURORAFEINCHEMIE-ZINC05025518

 MMsINC code: MMs00472047
Type: Neutral
Formula: C14H17N3O2
SMILES:   O1c2c(C=C(\C=N\NC(=O)C(N)C)C1C)cccc2
InChI:   InChI=1/C14H17N3O2/c1-9(15)14(18)17-16-8-12-7-11-5-3-4-6-13(11)19-10(12)2/h3-10H,15H2,1-2H3,(H,17,18)/b16-8+/t9-,10+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.5968 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.309 g/mol  logS: -2.83066  SlogP: 1.3001  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0363126  Sterimol/B1: 2.28222  Sterimol/B2: 2.28233  Sterimol/B3: 3.77793
  Sterimol/B4: 7.00266  Sterimol/L: 16.1891 
 
 Surface and Volume Properties
  Accessible surface: 508.774  Positive charged surface: 328.158  Negative charged surface: 180.617  Volume: 256.125
  Hydrophobic surface: 327.06  Hydrophilic surface: 181.714
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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


MMs00472048
AURORAFEINCHEMIE-ZINC05025518