MMsINC Database Search


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MMsINC code: MMs03945997

Type: Neutral
Formula: C₁₅H₁₄N₅O₂+

SMILES:

O=C1N(C)C(=O)N(c2[nH]c[n+](c12)Cc1ccccc1C#N)C

InChI:

InChI=1/C15H13N5O2/c1-18-13-12(14(21)19(2)15(18)22)20(9-17-13)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)=34.1256 kcal/mol

Physical Properties
Molecular Weight: 296.31 g/mol	logS: -2.78277	SlogP: 1.13038	Reactive groups: 0

Topological Properties
Globularity: 0.125335	Sterimol/B1: 2.58775	Sterimol/B2: 3.37234	Sterimol/B3: 4.80232
Sterimol/B4: 6.70778	Sterimol/L: 12.7254

Surface and Volume Properties
Accessible surface: 494.525	Positive charged surface: 351.933	Negative charged surface: 142.592	Volume: 271.875
Hydrophobic surface: 317.073	Hydrophilic surface: 177.452

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.