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NCID-ZINC05640630

 MMsINC code: MMs02481855
Type: Ionized
Formula: C12H12N5O4-
SMILES:   O1C(CO)C(O)C([O-])C1n1c2N=Cn3ncnc3-c2cc1
InChI:   InChI=1/C12H12N5O4/c18-3-7-8(19)9(20)12(21-7)16-2-1-6-10(16)14-5-17-11(6)13-4-15-17/h1-2,4-5,7-9,12,18-19H,3H2/q-1/t7-,8+,9+,12+/m0/s1

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Potential Energy
Epot(MMFF94)=74.5951 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.259 g/mol  logS: -1.40437  SlogP: -0.5867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104545  Sterimol/B1: 2.44276  Sterimol/B2: 3.51312  Sterimol/B3: 4.72704
  Sterimol/B4: 6.22051  Sterimol/L: 15.0411 
 
 Surface and Volume Properties
  Accessible surface: 476.11  Positive charged surface: 293.405  Negative charged surface: 182.705  Volume: 240.875
  Hydrophobic surface: 230.195  Hydrophilic surface: 245.915
 
 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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Parent related molecule:


MMs02481854
NCID-ZINC05640630