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NCID-ZINC05086458

 MMsINC code: MMs02439444
Type: Neutral
Formula: C9H15N5O5
SMILES:   O1C(C(O)C(O)C1CO)c1n[nH]c(C(=O)NN)c1N
InChI:   InChI=1/C9H15N5O5/c10-3-4(13-14-5(3)9(18)12-11)8-7(17)6(16)2(1-15)19-8/h2,6-8,15-17H,1,10-11H2,(H,12,18)(H,13,14)/t2-,6-,7+,8+/m1/s1

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Potential Energy
Epot(MMFF94)=112.27 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.249 g/mol  logS: 0.26289  SlogP: -3.1551  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0871092  Sterimol/B1: 2.71989  Sterimol/B2: 3.05138  Sterimol/B3: 4.61298
  Sterimol/B4: 5.22233  Sterimol/L: 14.8944 
 
 Surface and Volume Properties
  Accessible surface: 474.053  Positive charged surface: 341.547  Negative charged surface: 132.505  Volume: 227.875
  Hydrophobic surface: 102.629  Hydrophilic surface: 371.424
 
 Pharmacophoric Properties
  Hydrogen bond donors: 8  Hydrogen bond acceptors: 8  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.