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PUBCHEM-ZINC06072374

 MMsINC code: MMs03525210
Type: Ionized
Formula: C12H17N5O5
SMILES:   O1C(CO)C(O)C([O-])C1[n+]1c2N=C(N)N(C)C(=O)c2n(c1)C
InChI:   InChI=1/C12H17N5O5/c1-15-4-17(11-8(20)7(19)5(3-18)22-11)9-6(15)10(21)16(2)12(13)14-9/h4-5,7-8,11,18-19H,3H2,1-2H3,(H2,13,14)/t5-,7-,8-,11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-0.223355 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.298 g/mol  logS: -0.50081  SlogP: -2.1512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0661158  Sterimol/B1: 2.06833  Sterimol/B2: 3.71525  Sterimol/B3: 3.81924
  Sterimol/B4: 8.19497  Sterimol/L: 14.188 
 
 Surface and Volume Properties
  Accessible surface: 503.082  Positive charged surface: 382.293  Negative charged surface: 120.789  Volume: 265.125
  Hydrophobic surface: 227.655  Hydrophilic surface: 275.427
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 1  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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Parent related molecule:


MMs03525209
PUBCHEM-ZINC06072374