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SIAL-ZINC04533988

 MMsINC code: MMs03919013
Type: Neutral
Formula: C10H16N5O7P
SMILES:   P(OCC1OC(N2C=C(C)C(=O)NC2=O)CC1NN=N)(O)(O)=O
InChI:   InChI=1/C10H16N5O7P/c1-5-3-15(10(17)12-9(5)16)8-2-6(13-14-11)7(22-8)4-21-23(18,19)20/h3,6-8H,2,4H2,1H3,(H2,11,13)(H,12,16,17)(H2,18,19,20)/t6-,7-,8+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-46.0807 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.24 g/mol  logS: -0.12573  SlogP: -1.49973  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109025  Sterimol/B1: 2.54898  Sterimol/B2: 3.38998  Sterimol/B3: 4.67322
  Sterimol/B4: 8.72159  Sterimol/L: 13.3517 
 
 Surface and Volume Properties
  Accessible surface: 553.243  Positive charged surface: 308.467  Negative charged surface: 244.777  Volume: 270.25
  Hydrophobic surface: 200.877  Hydrophilic surface: 352.366
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 9  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03919014
SIAL-ZINC04533988