MMsINC Database Search


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MMsINC code: MMs03880438

Type: Neutral
Formula: C₁₆H₁₄N₅O₄+

SMILES:

O=C1N(C[n+]2c3c([nH]c2)N(C)C(=O)N(C)C3=O)C(=O)c2c1cccc2

InChI:

InChI=1/C16H13N5O4/c1-18-12-11(15(24)19(2)16(18)25)20(7-17-12)8-21-13(22)9-5-3-4-6-10(9)14(21)23/h3-7H,8H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=9.61459 kcal/mol

Physical Properties
Molecular Weight: 340.319 g/mol	logS: -2.71363	SlogP: 0.4641	Reactive groups: 0

Topological Properties
Globularity: 0.0615331	Sterimol/B1: 2.11277	Sterimol/B2: 4.03627	Sterimol/B3: 4.04334
Sterimol/B4: 7.09222	Sterimol/L: 16.114

Surface and Volume Properties
Accessible surface: 540.811	Positive charged surface: 367.947	Negative charged surface: 172.864	Volume: 294.25
Hydrophobic surface: 341.459	Hydrophilic surface: 199.352

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 3
Chiral centers: 0

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: no related molecules available.