MMsINC Database Search


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MMsINC code: MMs03945865

Type: Neutral
Formula: C₁₅H₁₄N₅O₂+

SMILES:

O=C1N(Cc2ccccc2C#N)C(=O)N(c2[nH]c[n+](c12)C)C

InChI:

InChI=1/C15H13N5O2/c1-18-9-17-13-12(18)14(21)20(15(22)19(13)2)8-11-6-4-3-5-10(11)7-16/h3-6,9H,8H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.5859 kcal/mol

Physical Properties
Molecular Weight: 296.31 g/mol	logS: -2.78277	SlogP: 1.54868	Reactive groups: 0

Topological Properties
Globularity: 0.175564	Sterimol/B1: 1.969	Sterimol/B2: 4.68639	Sterimol/B3: 4.75817
Sterimol/B4: 8.15007	Sterimol/L: 13.6179

Surface and Volume Properties
Accessible surface: 505.757	Positive charged surface: 356.656	Negative charged surface: 149.101	Volume: 272.25
Hydrophobic surface: 299.145	Hydrophilic surface: 206.612

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.