MMsINC Database Search


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MMsINC code: MMs00866525

Type: Neutral
Formula: C₂₀H₁₈ClN₅

SMILES:

Clc1cc(ccc1)CNc1ncnc2n(ncc12)-c1ccc(cc1C)C

InChI:

InChI=1/C20H18ClN5/c1-13-6-7-18(14(2)8-13)26-20-17(11-25-26)19(23-12-24-20)22-10-15-4-3-5-16(21)9-15/h3-9,11-12H,10H2,1-2H3,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.206 kcal/mol

Physical Properties
Molecular Weight: 363.852 g/mol	logS: -6.29713	SlogP: 4.96424	Reactive groups: 0

Topological Properties
Globularity: 0.0401936	Sterimol/B1: 3.72901	Sterimol/B2: 4.53179	Sterimol/B3: 4.70078
Sterimol/B4: 4.88375	Sterimol/L: 19.3324

Surface and Volume Properties
Accessible surface: 636.74	Positive charged surface: 373.351	Negative charged surface: 259.036	Volume: 342.875
Hydrophobic surface: 558.375	Hydrophilic surface: 78.365

Pharmacophoric Properties
Hydrogen bond donors: 1	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.