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NCID-ZINC05124764

 MMsINC code: MMs02443907
Type: Neutral
Formula: C10H12N4O6
SMILES:   O1C(C(O)C(O)C1CO)c1n[nH]c2c1C(=O)NNC2=O
InChI:   InChI=1/C10H12N4O6/c15-1-2-6(16)7(17)8(20-2)4-3-5(12-11-4)10(19)14-13-9(3)18/h2,6-8,15-17H,1H2,(H,11,12)(H,13,18)(H,14,19)/t2-,6+,7+,8+/m1/s1

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Potential Energy
Epot(MMFF94)=115.355 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.228 g/mol  logS: -0.3372  SlogP: -2.9526  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126196  Sterimol/B1: 3.18907  Sterimol/B2: 3.95799  Sterimol/B3: 4.47599
  Sterimol/B4: 5.1523  Sterimol/L: 13.4721 
 
 Surface and Volume Properties
  Accessible surface: 458.555  Positive charged surface: 308.38  Negative charged surface: 150.175  Volume: 223
  Hydrophobic surface: 105.504  Hydrophilic surface: 353.051
 
 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.