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NCID-ZINC01578390

 MMsINC code: MMs02236451
Type: Neutral
Formula: C11H16N4O2
SMILES:   O(CCO)Cn1c2ncnc(N(C)C)c2cc1
InChI:   InChI=1/C11H16N4O2/c1-14(2)10-9-3-4-15(8-17-6-5-16)11(9)13-7-12-10/h3-4,7,16H,5-6,8H2,1-2H3

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Potential Energy
Epot(MMFF94)=88.3546 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.275 g/mol  logS: -1.59298  SlogP: 0.7301  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0267879  Sterimol/B1: 2.30868  Sterimol/B2: 3.34692  Sterimol/B3: 3.98314
  Sterimol/B4: 4.98061  Sterimol/L: 15.3137 
 
 Surface and Volume Properties
  Accessible surface: 471.776  Positive charged surface: 393.772  Negative charged surface: 73.4169  Volume: 228.5
  Hydrophobic surface: 336.256  Hydrophilic surface: 135.52
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.