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PUBCHEM-ZINC05975105

 MMsINC code: MMs03470772
Type: Neutral
Formula: C11H16N4O3
SMILES:   O=C1N=C(Nc2n(ccc12)CCC(O)CCO)N
InChI:   InChI=1/C11H16N4O3/c12-11-13-9-8(10(18)14-11)2-5-15(9)4-1-7(17)3-6-16/h2,5,7,16-17H,1,3-4,6H2,(H3,12,13,14,18)/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=8.81407 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.274 g/mol  logS: -0.78561  SlogP: -0.2317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0545593  Sterimol/B1: 2.50494  Sterimol/B2: 2.5266  Sterimol/B3: 3.5821
  Sterimol/B4: 7.41786  Sterimol/L: 14.9401 
 
 Surface and Volume Properties
  Accessible surface: 478.393  Positive charged surface: 323.077  Negative charged surface: 155.316  Volume: 234.625
  Hydrophobic surface: 213.784  Hydrophilic surface: 264.609
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.