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PUBCHEM-ZINC05975108

 MMsINC code: MMs03470774
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-/m1/s1

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Potential Energy
Epot(MMFF94)=38.6412 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: 0.0926738  Sterimol/B1: 2.34129  Sterimol/B2: 2.64453  Sterimol/B3: 3.6905
  Sterimol/B4: 7.31738  Sterimol/L: 13.7778 
 
 Surface and Volume Properties
  Accessible surface: 448.589  Positive charged surface: 308.985  Negative charged surface: 139.604  Volume: 228
  Hydrophobic surface: 209.235  Hydrophilic surface: 239.354
 
 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.