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LOPAC-ZINC04475066
MMsINC code: MMs02126229
Type:
Ionized
Formula:
C
1
0
H
1
1
N
5
O
5
PS-
SMILES:
S=P1(OC2C(OC(n3c4ncnc(N)c4nc3)C2[O-])CO1)O
InChI:
InChI=1/C10H11N5O5PS/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(19-10)1-18-21(17,22)20-7/h2-4,6-7,10H,1H2,(H,17,22)(H2,11,12,13)/q-1/t4-,6-,7+,10+,21-/m1/s1
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=14.3801 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 344.268 g/mol
logS: -2.77162
SlogP: -0.1673
Reactive groups: 0
Topological Properties
Globularity: 0.0676502
Sterimol/B1: 2.55768
Sterimol/B2: 3.17357
Sterimol/B3: 4.61746
Sterimol/B4: 6.12304
Sterimol/L: 16.315
Surface and Volume Properties
Accessible surface: 509.114
Positive charged surface: 307.221
Negative charged surface: 201.893
Volume: 257.125
Hydrophobic surface: 170.443
Hydrophilic surface: 338.671
Pharmacophoric Properties
Hydrogen bond donors: 2
Hydrogen bond acceptors: 7
Acid groups: 1
Basic groups: 0
Chiral centers: 5
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:
MMs02126228
LOPAC-ZINC04475066