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MMsINC code: MMs02044611

Type: Neutral
Formula: C₁₇H₁₅N₄+

SMILES:

[nH+]1c2c([nH]c1/C(=C/Nc1cc(ccc1)C)/C#N)cccc2

InChI:

InChI=1/C17H14N4/c1-12-5-4-6-14(9-12)19-11-13(10-18)17-20-15-7-2-3-8-16(15)21-17/h2-9,11,19H,1H3,(H,20,21)/p+1/b13-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.3774 kcal/mol

Physical Properties
Molecular Weight: 275.335 g/mol	logS: -4.30982	SlogP: 3.267	Reactive groups: 0

Topological Properties
Globularity: 0.00220747	Sterimol/B1: 2.10262	Sterimol/B2: 2.51398	Sterimol/B3: 5.11907
Sterimol/B4: 5.32338	Sterimol/L: 17.962

Surface and Volume Properties
Accessible surface: 549.826	Positive charged surface: 309.358	Negative charged surface: 240.468	Volume: 278.875
Hydrophobic surface: 410.26	Hydrophilic surface: 139.566

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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

MMs02044612
IFLAB-ZINC04340891