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MMsINC code: MMs01917058

Type: Neutral
Formula: C₁₄H₁₇ClN₅+

SMILES:

Clc1cc2c3ncnc(NCC[NH+](C)C)c3[nH]c2cc1

InChI:

InChI=1/C14H16ClN5/c1-20(2)6-5-16-14-13-12(17-8-18-14)10-7-9(15)3-4-11(10)19-13/h3-4,7-8,19H,5-6H2,1-2H3,(H,16,17,18)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.9217 kcal/mol

Physical Properties
Molecular Weight: 290.778 g/mol	logS: -3.10863	SlogP: 1.3209	Reactive groups: 0

Topological Properties
Globularity: 0.0202206	Sterimol/B1: 2.36354	Sterimol/B2: 3.17535	Sterimol/B3: 3.83499
Sterimol/B4: 6.6748	Sterimol/L: 17.9467

Surface and Volume Properties
Accessible surface: 538.789	Positive charged surface: 370.985	Negative charged surface: 162.166	Volume: 276
Hydrophobic surface: 374.818	Hydrophilic surface: 163.971

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

MMs01917059
IBS-ZINC05041012