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ENAMINE-ZINC03344783

 MMsINC code: MMs01385504
Type: Neutral
Formula: C13H18N4O
SMILES:   O=C(NCCCN(C)C)c1cc2nc[nH]c2cc1
InChI:   InChI=1/C13H18N4O/c1-17(2)7-3-6-14-13(18)10-4-5-11-12(8-10)16-9-15-11/h4-5,8-9H,3,6-7H2,1-2H3,(H,14,18)(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.0085 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.314 g/mol  logS: -2.05037  SlogP: 1.2444  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0188369  Sterimol/B1: 2.41718  Sterimol/B2: 2.59759  Sterimol/B3: 3.60062
  Sterimol/B4: 5.47652  Sterimol/L: 17.8819 
 
 Surface and Volume Properties
  Accessible surface: 502.68  Positive charged surface: 394.122  Negative charged surface: 108.559  Volume: 248.375
  Hydrophobic surface: 400.526  Hydrophilic surface: 102.154
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs01385505
ENAMINE-ZINC03344783