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NCID-ZINC05493431

 MMsINC code: MMs02466876
Type: Neutral
Formula: C10H17N4O6P
SMILES:   P(OCC1OC(N2C=C(C)C(=O)NC2=O)CC1O)(=O)(N)N
InChI:   InChI=1/C10H17N4O6P/c1-5-3-14(10(17)13-9(5)16)8-2-6(15)7(20-8)4-19-21(11,12)18/h3,6-8,15H,2,4H2,1H3,(H4,11,12,18)(H,13,16,17)/t6-,7+,8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-46.864 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.242 g/mol  logS: -0.43357  SlogP: -2.1102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120666  Sterimol/B1: 2.38006  Sterimol/B2: 3.69488  Sterimol/B3: 5.19483
  Sterimol/B4: 6.68566  Sterimol/L: 15.0444 
 
 Surface and Volume Properties
  Accessible surface: 532.512  Positive charged surface: 342.363  Negative charged surface: 190.149  Volume: 261.125
  Hydrophobic surface: 204.912  Hydrophilic surface: 327.6
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.