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PUBCHEM-ZINC06584960

 MMsINC code: MMs03809597
Type: Neutral
Formula: C9H16N4O3
SMILES:   O(CC(O)CNc1nc(ncc1)N)CCO
InChI:   InChI=1/C9H16N4O3/c10-9-11-2-1-8(13-9)12-5-7(15)6-16-4-3-14/h1-2,7,14-15H,3-6H2,(H3,10,11,12,13)/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=11.9961 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.252 g/mol  logS: -0.45564  SlogP: -1.1595  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0268026  Sterimol/B1: 2.9123  Sterimol/B2: 2.96749  Sterimol/B3: 3.14538
  Sterimol/B4: 4.88513  Sterimol/L: 16.4549 
 
 Surface and Volume Properties
  Accessible surface: 474.507  Positive charged surface: 383.294  Negative charged surface: 91.2122  Volume: 213.125
  Hydrophobic surface: 237.545  Hydrophilic surface: 236.962
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.