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MMsINC code: MMs02178651

Type: Neutral
Formula: C₁₅H₁₄N₃+

SMILES:

[nH+]1c2c([nH]c1\C=C\c1cc(N)ccc1)cccc2

InChI:

InChI=1/C15H13N3/c16-12-5-3-4-11(10-12)8-9-15-17-13-6-1-2-7-14(13)18-15/h1-10H,16H2,(H,17,18)/p+1/b9-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.4981 kcal/mol

Physical Properties
Molecular Weight: 236.298 g/mol	logS: -3.58017	SlogP: 2.7346	Reactive groups: 0

Topological Properties
Globularity: 0.0284647	Sterimol/B1: 2.44921	Sterimol/B2: 3.28052	Sterimol/B3: 3.69494
Sterimol/B4: 4.12678	Sterimol/L: 16.1457

Surface and Volume Properties
Accessible surface: 492.242	Positive charged surface: 311.016	Negative charged surface: 181.226	Volume: 241.25
Hydrophobic surface: 357.552	Hydrophilic surface: 134.69

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

MMs02178652
MDPI-ZINC03845344