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NCID-ZINC05822812

 MMsINC code: MMs02502703
Type: Neutral
Formula: C13H18N4O2
SMILES:   O1C(CN(C(=O)Nc2ccccc2)C1=N)CN(C)C
InChI:   InChI=1/C13H18N4O2/c1-16(2)8-11-9-17(12(14)19-11)13(18)15-10-6-4-3-5-7-10/h3-7,11,14H,8-9H2,1-2H3,(H,15,18)/b14-12-/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.074 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.313 g/mol  logS: -2.03382  SlogP: 1.41567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0386958  Sterimol/B1: 1.307  Sterimol/B2: 1.70368  Sterimol/B3: 4.75944
  Sterimol/B4: 6.3795  Sterimol/L: 16.9472 
 
 Surface and Volume Properties
  Accessible surface: 503.99  Positive charged surface: 380.015  Negative charged surface: 123.976  Volume: 255
  Hydrophobic surface: 405.796  Hydrophilic surface: 98.194
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02502704
NCID-ZINC05822812