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NCID-ZINC01578388

 MMsINC code: MMs02236450
Type: Neutral
Formula: C11H16N4O2
SMILES:   OC(Cn1c2ncnc(N(C)C)c2cc1)CO
InChI:   InChI=1/C11H16N4O2/c1-14(2)10-9-3-4-15(5-8(17)6-16)11(9)13-7-12-10/h3-4,7-8,16-17H,5-6H2,1-2H3/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=89.6745 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.275 g/mol  logS: -1.5423  SlogP: 0.1169  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.048567  Sterimol/B1: 2.46247  Sterimol/B2: 3.7389  Sterimol/B3: 4.0001
  Sterimol/B4: 5.13525  Sterimol/L: 14.5327 
 
 Surface and Volume Properties
  Accessible surface: 454.595  Positive charged surface: 368.391  Negative charged surface: 81.6161  Volume: 227.875
  Hydrophobic surface: 297.671  Hydrophilic surface: 156.924
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: no related molecules available.