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PUBCHEM-ZINC05647651
MMsINC code: MMs03334461
Type:
Ionized
Formula:
C
1
1
H
1
3
N
4
O
6
-
SMILES:
O1C(CO)C(O)C([O-])C1n1c2c(nc1)NC(=O)CNC2=O
InChI:
InChI=1/C11H13N4O6/c16-2-4-7(18)8(19)11(21-4)15-3-13-9-6(15)10(20)12-1-5(17)14-9/h3-4,7-8,11,16,18H,1-2H2,(H,12,20)(H,14,17)/q-1/t4-,7+,8+,11+/m0/s1
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=38.3971 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 297.247 g/mol
logS: -0.48046
SlogP: -2.2898
Reactive groups: 0
Topological Properties
Globularity: 0.0833378
Sterimol/B1: 2.26847
Sterimol/B2: 3.0716
Sterimol/B3: 3.97648
Sterimol/B4: 6.21353
Sterimol/L: 14.3485
Surface and Volume Properties
Accessible surface: 465.623
Positive charged surface: 302.292
Negative charged surface: 163.332
Volume: 237.5
Hydrophobic surface: 175.711
Hydrophilic surface: 289.912
Pharmacophoric Properties
Hydrogen bond donors: 4
Hydrogen bond acceptors: 6
Acid groups: 1
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
search links for this molecule:
Parent related molecule:
MMs03334460
PUBCHEM-ZINC05647651