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NCID-ZINC04880359

 MMsINC code: MMs02412117
Type: Neutral
Formula: C10H14N6O4
SMILES:   O1C(C(O)C(O)C1CO)c1n[nH]c/2c1NC=N\C\2=N/N
InChI:   InChI=1/C10H14N6O4/c11-14-10-6-4(12-2-13-10)5(15-16-6)9-8(19)7(18)3(1-17)20-9/h2-3,7-9,17-19H,1,11H2,(H,15,16)(H,12,13,14)/t3-,7+,8-,9-/m0/s1

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Potential Energy
Epot(MMFF94)=126.069 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.26 g/mol  logS: -0.66772  SlogP: -2.2667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130062  Sterimol/B1: 2.5023  Sterimol/B2: 3.17958  Sterimol/B3: 4.95253
  Sterimol/B4: 6.08712  Sterimol/L: 13.6536 
 
 Surface and Volume Properties
  Accessible surface: 473.592  Positive charged surface: 340.992  Negative charged surface: 132.6  Volume: 231.375
  Hydrophobic surface: 120.917  Hydrophilic surface: 352.675
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.