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MMsINC code: MMs01899713

Type: Neutral
Formula: C₁₆H₁₈ClN₅O

SMILES:

Clc1cc2c3N=CN(CCN4CCNCC4)C(=O)c3[nH]c2cc1

InChI:

InChI=1/C16H18ClN5O/c17-11-1-2-13-12(9-11)14-15(20-13)16(23)22(10-19-14)8-7-21-5-3-18-4-6-21/h1-2,9-10,18,20H,3-8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.1055 kcal/mol

Physical Properties
Molecular Weight: 331.807 g/mol	logS: -2.97252	SlogP: 1.8421	Reactive groups: 0

Topological Properties
Globularity: 0.036884	Sterimol/B1: 3.19053	Sterimol/B2: 3.36819	Sterimol/B3: 3.54482
Sterimol/B4: 4.42993	Sterimol/L: 18.3603

Surface and Volume Properties
Accessible surface: 564.724	Positive charged surface: 371.233	Negative charged surface: 187.68	Volume: 299.625
Hydrophobic surface: 431.688	Hydrophilic surface: 133.036

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
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

MMs01899714
IBS-ZINC04834588