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SPECS-ZINC03855427

 MMsINC code: MMs03936445
Type: Neutral
Formula: C7H10N6O3
SMILES:   O(CC(O)CO)c1nc(nc2n[nH]nc12)N
InChI:   InChI=1/C7H10N6O3/c8-7-9-5-4(11-13-12-5)6(10-7)16-2-3(15)1-14/h3,14-15H,1-2H2,(H3,8,9,10,11,12,13)/t3-/m0/s1

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Potential Energy
Epot(MMFF94)=38.1092 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.196 g/mol  logS: -1.1032  SlogP: -1.9379  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0374928  Sterimol/B1: 2.34435  Sterimol/B2: 3.41028  Sterimol/B3: 4.74751
  Sterimol/B4: 4.86626  Sterimol/L: 13.4631 
 
 Surface and Volume Properties
  Accessible surface: 423.694  Positive charged surface: 302.117  Negative charged surface: 121.578  Volume: 184.375
  Hydrophobic surface: 89.2189  Hydrophilic surface: 334.4751
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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.