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NCID-ZINC04963544

 MMsINC code: MMs02420186
Type: Neutral
Formula: C11H15N5O4
SMILES:   O1C(CO)C(NC)C(O)C1n1c2N=CNC(=O)c2nc1
InChI:   InChI=1/C11H15N5O4/c1-12-6-5(2-17)20-11(8(6)18)16-4-15-7-9(16)13-3-14-10(7)19/h3-6,8,11-12,17-18H,2H2,1H3,(H,13,14,19)/t5-,6+,8-,11+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.978 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.272 g/mol  logS: -0.58421  SlogP: -1.7796  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111215  Sterimol/B1: 2.06547  Sterimol/B2: 2.8127  Sterimol/B3: 4.54658
  Sterimol/B4: 6.99676  Sterimol/L: 12.9292 
 
 Surface and Volume Properties
  Accessible surface: 464.212  Positive charged surface: 352.944  Negative charged surface: 111.268  Volume: 240.375
  Hydrophobic surface: 222.202  Hydrophilic surface: 242.01
 
 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: no related molecules available.