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NCID-ZINC01866106

 MMsINC code: MMs02375231
Type: Neutral
Formula: C14H15N5O4
SMILES:   O1C(CO)C(O)C(O)C1n1c2c(nc1)cc1c(ncnc1N)c2
InChI:   InChI=1/C14H15N5O4/c15-13-6-1-8-9(2-7(6)16-4-17-13)19(5-18-8)14-12(22)11(21)10(3-20)23-14/h1-2,4-5,10-12,14,20-22H,3H2,(H2,15,16,17)/t10-,11-,12+,14-/m1/s1

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Potential Energy
Epot(MMFF94)=80.7194 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.305 g/mol  logS: -2.04486  SlogP: -0.7313  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0471007  Sterimol/B1: 2.87029  Sterimol/B2: 3.23727  Sterimol/B3: 4.02888
  Sterimol/B4: 6.0305  Sterimol/L: 15.6411 
 
 Surface and Volume Properties
  Accessible surface: 521.464  Positive charged surface: 372.307  Negative charged surface: 143.621  Volume: 273.25
  Hydrophobic surface: 205.475  Hydrophilic surface: 315.989
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs02375232
NCID-ZINC01866106