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MMsINC code: MMs01910521

Type: Neutral
Formula: C₁₅H₁₇ClN₅+

SMILES:

Clc1cc2c3ncnc(N4CC[NH+](CC4)C)c3[nH]c2cc1

InChI:

InChI=1/C15H16ClN5/c1-20-4-6-21(7-5-20)15-14-13(17-9-18-15)11-8-10(16)2-3-12(11)19-14/h2-3,8-9,19H,4-7H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.8717 kcal/mol

Physical Properties
Molecular Weight: 302.789 g/mol	logS: -3.38842	SlogP: 1.0992	Reactive groups: 0

Topological Properties
Globularity: 0.0433051	Sterimol/B1: 2.69078	Sterimol/B2: 3.12	Sterimol/B3: 4.17101
Sterimol/B4: 7.26453	Sterimol/L: 16.5678

Surface and Volume Properties
Accessible surface: 521.818	Positive charged surface: 359.894	Negative charged surface: 156.966	Volume: 282.375
Hydrophobic surface: 391.089	Hydrophilic surface: 130.729

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs01910522
IBS-ZINC04993568