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MMsINC code: MMs00495820

Type: Neutral
Formula: C₁₅H₁₅N₄+

SMILES:

[nH+]1c2n(N=C3C(=N2)CCCC3)cc1-c1ccccc1

InChI:

InChI=1/C15H14N4/c1-2-6-11(7-3-1)14-10-19-15(17-14)16-12-8-4-5-9-13(12)18-19/h1-3,6-7,10H,4-5,8-9H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.679 kcal/mol

Physical Properties
Molecular Weight: 251.313 g/mol	logS: -4.31438	SlogP: 2.8334	Reactive groups: 0

Topological Properties
Globularity: 0.0189461	Sterimol/B1: 2.98284	Sterimol/B2: 2.99586	Sterimol/B3: 3.72161
Sterimol/B4: 3.8481	Sterimol/L: 16.0874

Surface and Volume Properties
Accessible surface: 482.689	Positive charged surface: 337.85	Negative charged surface: 144.839	Volume: 248.25
Hydrophobic surface: 376.46	Hydrophilic surface: 106.229

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

MMs00495821
CHEMBLOCK-ZINC00088582