MMsINC Database Search


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MMsINC code: MMs02194079

Type: Neutral
Formula: C₁₆H₁₄N₅O₂+

SMILES:

O=C1N(C)C(=O)N(c2nc(-[n+]3c4c(cccc4)ccc3)[nH]c12)C

InChI:

InChI=1/C16H13N5O2/c1-19-13-12(14(22)20(2)16(19)23)17-15(18-13)21-9-5-7-10-6-3-4-8-11(10)21/h3-9H,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.6087 kcal/mol

Physical Properties
Molecular Weight: 308.321 g/mol	logS: -3.67808	SlogP: 1.4814	Reactive groups: 0

Topological Properties
Globularity: 0.00833242	Sterimol/B1: 2.03579	Sterimol/B2: 2.15708	Sterimol/B3: 2.72373
Sterimol/B4: 7.79592	Sterimol/L: 14.9742

Surface and Volume Properties
Accessible surface: 502.645	Positive charged surface: 338.586	Negative charged surface: 159.584	Volume: 274.5
Hydrophobic surface: 363.961	Hydrophilic surface: 138.684

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
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.