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NCID-ZINC05352835

 MMsINC code: MMs02454490
Type: Neutral
Formula: C12H13N5O4
SMILES:   O1C(CO)C(O)C(O)C1n1c2N=Cn3c(nnc3)-c2cc1
InChI:   InChI=1/C12H13N5O4/c18-3-7-8(19)9(20)12(21-7)17-2-1-6-10(17)13-4-16-5-14-15-11(6)16/h1-2,4-5,7-9,12,18-20H,3H2/t7-,8+,9-,12-/m0/s1

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Potential Energy
Epot(MMFF94)=100.402 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.267 g/mol  logS: -1.33285  SlogP: -1.0249  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0648964  Sterimol/B1: 2.43675  Sterimol/B2: 2.93093  Sterimol/B3: 3.93456
  Sterimol/B4: 6.57757  Sterimol/L: 14.6529 
 
 Surface and Volume Properties
  Accessible surface: 485.472  Positive charged surface: 325.771  Negative charged surface: 159.7  Volume: 246.75
  Hydrophobic surface: 244.524  Hydrophilic surface: 240.948
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.