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NCID-ZINC04879190

 MMsINC code: MMs02411814
Type: Neutral
Formula: C12H14N4O6
SMILES:   O1C(CO)C(O)C(O)C1n1cc(c2c1N=CNC2=O)C(=O)N
InChI:   InChI=1/C12H14N4O6/c13-9(20)4-1-16(10-6(4)11(21)15-3-14-10)12-8(19)7(18)5(2-17)22-12/h1,3,5,7-8,12,17-19H,2H2,(H2,13,20)(H,14,15,21)/t5-,7+,8+,12+/m0/s1

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Potential Energy
Epot(MMFF94)=88.794 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.266 g/mol  logS: -0.55293  SlogP: -2.3028  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0670901  Sterimol/B1: 2.87493  Sterimol/B2: 3.71009  Sterimol/B3: 4.99462
  Sterimol/B4: 5.96502  Sterimol/L: 12.5426 
 
 Surface and Volume Properties
  Accessible surface: 484.856  Positive charged surface: 331.737  Negative charged surface: 153.118  Volume: 253.125
  Hydrophobic surface: 125.924  Hydrophilic surface: 358.932
 
 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


MMs02411815
NCID-ZINC04879190