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PUBCHEM-ZINC06411855

MMsINC code: MMs03715026

Type: Neutral
Formula: C11H15N5O2
SMILES:   OC(=O)C(NC1=NC=NC2=NC=NC12)C(CC)C
InChI:   InChI=1/C11H15N5O2/c1-3-6(2)7(11(17)18)16-10-8-9(13-4-12-8)14-5-15-10/h4-8H,3H2,1-2H3,(H,17,18)(H,12,13,14,15,16)/t6-,7+,8+/m1/s1

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Potential Energy
Epot(MMFF94)=52.2857 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.274 g/mol  logS: -2.63617  SlogP: 0.3247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.169177  Sterimol/B1: 2.47005  Sterimol/B2: 3.14287  Sterimol/B3: 4.21635
  Sterimol/B4: 7.3491  Sterimol/L: 11.5501 
 
 Surface and Volume Properties
  Accessible surface: 452.681  Positive charged surface: 313.823  Negative charged surface: 138.858  Volume: 229.5
  Hydrophobic surface: 196.809  Hydrophilic surface: 255.872
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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


MMs03715027
PUBCHEM-ZINC06411855