MMsINC Database Search


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MMsINC code: MMs03148754

Type: Neutral
Formula: C₂₀H₁₈ClN₅O

SMILES:

Clc1ccc(cc1)CCNc1ncnc2n(ncc12)-c1ccc(OC)cc1

InChI:

InChI=1/C20H18ClN5O/c1-27-17-8-6-16(7-9-17)26-20-18(12-25-26)19(23-13-24-20)22-11-10-14-2-4-15(21)5-3-14/h2-9,12-13H,10-11H2,1H3,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.3287 kcal/mol

Physical Properties
Molecular Weight: 379.851 g/mol	logS: -5.77459	SlogP: 4.13207	Reactive groups: 0

Topological Properties
Globularity: 0.0246174	Sterimol/B1: 2.7704	Sterimol/B2: 3.59063	Sterimol/B3: 3.77863
Sterimol/B4: 5.88484	Sterimol/L: 22.6736

Surface and Volume Properties
Accessible surface: 665.112	Positive charged surface: 415.68	Negative charged surface: 243.775	Volume: 353.25
Hydrophobic surface: 570.446	Hydrophilic surface: 94.666

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.