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NCID-ZINC04521675
MMsINC code: MMs02388967
Type:
Neutral
Formula:
C
1
1
H
1
6
N
5
O
5
+
SMILES:
O1C(CO)C(O)C(O)C1n1c2N=C(NC(=O)c2[n+](c1)C)N
InChI:
InChI=1/C11H15N5O5/c1-15-3-16(8-5(15)9(20)14-11(12)13-8)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,17-19H,2H2,1H3,(H2-,12,13,14,20)/p+1/t4-,6+,7+,10-/m0/s1
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=41.7505 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 298.279 g/mol
logS: -0.53528
SlogP: -2.9316
Reactive groups: 0
Topological Properties
Globularity: 0.0975084
Sterimol/B1: 2.01531
Sterimol/B2: 3.87702
Sterimol/B3: 3.94683
Sterimol/B4: 8.24451
Sterimol/L: 13.3586
Surface and Volume Properties
Accessible surface: 499.962
Positive charged surface: 410.394
Negative charged surface: 89.5686
Volume: 251.625
Hydrophobic surface: 167.966
Hydrophilic surface: 331.996
Pharmacophoric Properties
Hydrogen bond donors: 5
Hydrogen bond acceptors: 6
Acid groups: 0
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: 1
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Ions/Tautomers related molecules
MMs02388968
NCID-ZINC04521675