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NCID-ZINC05723699

 MMsINC code: MMs02490528
Type: Neutral
Formula: C10H11N5O4
SMILES:   OC1C(O)C(n2nnc3c2N=CNC3=O)C=C1CO
InChI:   InChI=1/C10H11N5O4/c16-2-4-1-5(8(18)7(4)17)15-9-6(13-14-15)10(19)12-3-11-9/h1,3,5,7-8,16-18H,2H2,(H,11,12,19)/t5-,7+,8-/m1/s1

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Potential Energy
Epot(MMFF94)=66.4476 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.229 g/mol  logS: -0.45885  SlogP: -2.028  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11261  Sterimol/B1: 2.46327  Sterimol/B2: 4.14744  Sterimol/B3: 4.44217
  Sterimol/B4: 5.28569  Sterimol/L: 13.0727 
 
 Surface and Volume Properties
  Accessible surface: 443.031  Positive charged surface: 298.318  Negative charged surface: 144.713  Volume: 218.625
  Hydrophobic surface: 140.628  Hydrophilic surface: 302.403
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.