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CHEMBLOCK-ZINC03870267
MMsINC code: MMs00540559
Type:
Ionized
Formula:
C
1
0
H
1
1
N
4
O
6
-
SMILES:
O1C(CO)C(O)C([O-])C1n1c2NC(=O)NC(=O)c2nc1
InChI:
InChI=1/C10H11N4O6/c15-1-3-5(16)6(17)9(20-3)14-2-11-4-7(14)12-10(19)13-8(4)18/h2-3,5-6,9,15-16H,1H2,(H2,12,13,18,19)/q-1/t3-,5+,6+,9-/m0/s1
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=29.9286 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 283.22 g/mol
logS: -0.53642
SlogP: -1.6964
Reactive groups: 0
Topological Properties
Globularity: 0.107776
Sterimol/B1: 2.303
Sterimol/B2: 3.23506
Sterimol/B3: 3.88313
Sterimol/B4: 6.52077
Sterimol/L: 12.5465
Surface and Volume Properties
Accessible surface: 427.245
Positive charged surface: 254.47
Negative charged surface: 172.775
Volume: 221.25
Hydrophobic surface: 168.529
Hydrophilic surface: 258.716
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
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Parent related molecule:
MMs00540558
CHEMBLOCK-ZINC03870267