MMsINC Database Search


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MMsINC code: MMs01865257

Type: Neutral
Formula: C₁₇H₁₈ClN₅O

SMILES:

Clc1cc2c3ncnc(NCCCN4CCCC4=O)c3[nH]c2cc1

InChI:

InChI=1/C17H18ClN5O/c18-11-4-5-13-12(9-11)15-16(22-13)17(21-10-20-15)19-6-2-8-23-7-1-3-14(23)24/h4-5,9-10,22H,1-3,6-8H2,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.4587 kcal/mol

Physical Properties
Molecular Weight: 343.818 g/mol	logS: -3.73601	SlogP: 3.1889	Reactive groups: 0

Topological Properties
Globularity: 0.0266965	Sterimol/B1: 2.55153	Sterimol/B2: 3.3665	Sterimol/B3: 4.03773
Sterimol/B4: 7.85985	Sterimol/L: 19.6803

Surface and Volume Properties
Accessible surface: 608	Positive charged surface: 384.415	Negative charged surface: 217.774	Volume: 312.375
Hydrophobic surface: 462.956	Hydrophilic surface: 145.044

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: no related molecules available.