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PUBCHEM-ZINC03815805

 MMsINC code: MMs03077185
Type: Neutral
Formula: C11H16N5O4+
SMILES:   O1C(C(O)C(O)C1CO)c1[nH]nc2c1nc[n+](C)c2N
InChI:   InChI=1/C11H15N5O4/c1-16-3-13-5-6(14-15-7(5)11(16)12)10-9(19)8(18)4(2-17)20-10/h3-4,8-10,17-19H,2H2,1H3,(H2,12,14,15)/p+1/t4-,8-,9-,10+/m1/s1

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Potential Energy
Epot(MMFF94)=110.863 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.28 g/mol  logS: -0.25136  SlogP: -2.0267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0515996  Sterimol/B1: 3.02594  Sterimol/B2: 3.37833  Sterimol/B3: 3.91202
  Sterimol/B4: 4.53582  Sterimol/L: 14.4515 
 
 Surface and Volume Properties
  Accessible surface: 488.176  Positive charged surface: 386.389  Negative charged surface: 101.787  Volume: 241.125
  Hydrophobic surface: 161.652  Hydrophilic surface: 326.524
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 2
  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: no related molecules available.