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NCID-ZINC05022865

 MMsINC code: MMs02429072
Type: Ionized
Formula: C13H13N4O5-
SMILES:   O1C(CO)C(O)C([O-])C1n1cc(c2c1ncnc2OC)C#N
InChI:   InChI=1/C13H13N4O5/c1-21-12-8-6(2-14)3-17(11(8)15-5-16-12)13-10(20)9(19)7(4-18)22-13/h3,5,7,9-10,13,18-19H,4H2,1H3/q-1/t7-,9+,10+,13+/m0/s1

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Potential Energy
Epot(MMFF94)=52.7991 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.27 g/mol  logS: -2.05739  SlogP: -0.543216  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0869265  Sterimol/B1: 3.76781  Sterimol/B2: 4.39755  Sterimol/B3: 4.74554
  Sterimol/B4: 5.7765  Sterimol/L: 15.1601 
 
 Surface and Volume Properties
  Accessible surface: 510.616  Positive charged surface: 346.062  Negative charged surface: 159.285  Volume: 260.75
  Hydrophobic surface: 249.481  Hydrophilic surface: 261.135
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 1  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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MMs02429071
NCID-ZINC05022865