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PUBCHEM-ZINC05975109

 MMsINC code: MMs03470775
Type: Neutral
Formula: C11H16N4O3
SMILES:   O=C1N=C(Nc2n(ccc12)CC(CCO)CO)N
InChI:   InChI=1/C11H16N4O3/c12-11-13-9-8(10(18)14-11)1-3-15(9)5-7(6-17)2-4-16/h1,3,7,16-17H,2,4-6H2,(H3,12,13,14,18)/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=16.1287 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.274 g/mol  logS: -0.66017  SlogP: -0.3742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123053  Sterimol/B1: 2.3946  Sterimol/B2: 2.59876  Sterimol/B3: 4.4696
  Sterimol/B4: 7.25941  Sterimol/L: 12.4971 
 
 Surface and Volume Properties
  Accessible surface: 464.14  Positive charged surface: 315.315  Negative charged surface: 148.825  Volume: 234.125
  Hydrophobic surface: 193.581  Hydrophilic surface: 270.559
 
 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.