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ASINEX-ZINC01777522

 MMsINC code: MMs00256984
Type: Neutral
Formula: C12H18N4O2
SMILES:   O=C(NCCCN(C)C)c1cc(ncc1)\C=N\O
InChI:   InChI=1/C12H18N4O2/c1-16(2)7-3-5-14-12(17)10-4-6-13-11(8-10)9-15-18/h4,6,8-9,18H,3,5,7H2,1-2H3,(H,14,17)/b15-9+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.8556 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.302 g/mol  logS: -0.34678  SlogP: 0.5712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0177217  Sterimol/B1: 2.4166  Sterimol/B2: 3.32893  Sterimol/B3: 3.60176
  Sterimol/B4: 4.94762  Sterimol/L: 19.0073 
 
 Surface and Volume Properties
  Accessible surface: 522.533  Positive charged surface: 407.544  Negative charged surface: 114.99  Volume: 249
  Hydrophobic surface: 354.466  Hydrophilic surface: 168.067
 
 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


MMs00256985
ASINEX-ZINC01777522