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NCID-ZINC05208088

 MMsINC code: MMs02448808
Type: Neutral
Formula: C11H15N5O4
SMILES:   O1C(CO)C(O)C(O)C1n1ncc2c1nccc2NN
InChI:   InChI=1/C11H15N5O4/c12-15-6-1-2-13-10-5(6)3-14-16(10)11-9(19)8(18)7(4-17)20-11/h1-3,7-9,11,17-19H,4,12H2,(H,13,15)/t7-,8+,9-,11+/m0/s1

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Potential Energy
Epot(MMFF94)=125.144 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.272 g/mol  logS: -0.80593  SlogP: -1.5761  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0840241  Sterimol/B1: 2.62116  Sterimol/B2: 3.36914  Sterimol/B3: 4.42407
  Sterimol/B4: 4.82243  Sterimol/L: 13.9886 
 
 Surface and Volume Properties
  Accessible surface: 476.883  Positive charged surface: 367.298  Negative charged surface: 104.281  Volume: 242.5
  Hydrophobic surface: 229.169  Hydrophilic surface: 247.714
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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


MMs02448809
NCID-ZINC05208088