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NCID-ZINC04983193

 MMsINC code: MMs02423617
Type: Neutral
Formula: C12H14N6O4
SMILES:   O1C(CO)C(O)C(O)C1n1cc(c/2c1N=CN\C\2=N/N)C#N
InChI:   InChI=1/C12H14N6O4/c13-1-5-2-18(11-7(5)10(17-14)15-4-16-11)12-9(21)8(20)6(3-19)22-12/h2,4,6,8-9,12,19-21H,3,14H2,(H,15,16,17)/t6-,8+,9-,12-/m0/s1

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Potential Energy
Epot(MMFF94)=126.997 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.282 g/mol  logS: -0.83243  SlogP: -2.04992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0908714  Sterimol/B1: 3.38391  Sterimol/B2: 3.85354  Sterimol/B3: 4.38824
  Sterimol/B4: 6.29516  Sterimol/L: 13.5199 
 
 Surface and Volume Properties
  Accessible surface: 498.319  Positive charged surface: 341.703  Negative charged surface: 156.616  Volume: 260.625
  Hydrophobic surface: 143.694  Hydrophilic surface: 354.625
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 7  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.