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NCID-ZINC01725913

 MMsINC code: MMs02349658
Type: Ionized
Formula: C12H13N4O5-
SMILES:   O1C(CO)C(O)C([O-])C1n1cc(c2c1ncnc2)C(=O)N
InChI:   InChI=1/C12H13N4O5/c13-10(20)6-2-16(11-5(6)1-14-4-15-11)12-9(19)8(18)7(3-17)21-12/h1-2,4,7-9,12,17-18H,3H2,(H2,13,20)/q-1/t7-,8+,9+,12+/m0/s1

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Potential Energy
Epot(MMFF94)=45.8229 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.259 g/mol  logS: -1.59694  SlogP: -1.3246  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129314  Sterimol/B1: 3.705  Sterimol/B2: 4.46243  Sterimol/B3: 4.76566
  Sterimol/B4: 6.55891  Sterimol/L: 12.8018 
 
 Surface and Volume Properties
  Accessible surface: 483.955  Positive charged surface: 312.7  Negative charged surface: 164.467  Volume: 245.625
  Hydrophobic surface: 194.891  Hydrophilic surface: 289.064
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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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MMs02349657
NCID-ZINC01725913