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PUBCHEM-ZINC05411440
MMsINC code: MMs03260477
Type:
Ionized
Formula:
C
8
H
1
4
N
6
O
4
SMILES:
O1C(CO)C(O)C([O-])C1n1nc(nc1N)C(=[NH2+])N
InChI:
InChI=1/C8H13N6O4/c9-5(10)6-12-8(11)14(13-6)7-4(17)3(16)2(1-15)18-7/h2-4,7,15-16H,1H2,(H3,9,10)(H2,11,12,13)/q-1/p+1/t2-,3-,4-,7-/m1/s1
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=37.1479 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 258.238 g/mol
logS: -0.09643
SlogP: -4.5301
Reactive groups: 0
Topological Properties
Globularity: 0.0635012
Sterimol/B1: 2.29243
Sterimol/B2: 2.95291
Sterimol/B3: 3.91463
Sterimol/B4: 7.19615
Sterimol/L: 12.6708
Surface and Volume Properties
Accessible surface: 435.172
Positive charged surface: 311.824
Negative charged surface: 123.349
Volume: 212.25
Hydrophobic surface: 111.802
Hydrophilic surface: 323.37
Pharmacophoric Properties
Hydrogen bond donors: 3
Hydrogen bond acceptors: 5
Acid groups: 1
Basic groups: 2
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: 0
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Parent related molecule:
MMs03260476
PUBCHEM-ZINC05411440