MMsINC Database Search


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MMsINC code: MMs01239915

Type: Neutral
Formula: C₁₅H₁₃ClN₅+

SMILES:

Clc1ccc(cc1)C1n2c3c([nH+]c2N=C(N1)N)cccc3

InChI:

InChI=1/C15H12ClN5/c16-10-7-5-9(6-8-10)13-19-14(17)20-15-18-11-3-1-2-4-12(11)21(13)15/h1-8,13H,(H3,17,18,19,20)/p+1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-58.8536 kcal/mol

Physical Properties
Molecular Weight: 298.757 g/mol	logS: -5.05177	SlogP: 2.3006	Reactive groups: 0

Topological Properties
Globularity: 0.188903	Sterimol/B1: 3.6712	Sterimol/B2: 4.25377	Sterimol/B3: 4.31079
Sterimol/B4: 7.64203	Sterimol/L: 12.4439

Surface and Volume Properties
Accessible surface: 503.816	Positive charged surface: 288.23	Negative charged surface: 215.586	Volume: 268.5
Hydrophobic surface: 345.304	Hydrophilic surface: 158.512

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

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.