MMsINC Database Search


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MMsINC code: MMs00921140

Type: Neutral
Formula: C₂₀H₁₈ClN₅

SMILES:

Clc1ccc(cc1)CCNc1ncnc2n(ncc12)-c1cc(ccc1)C

InChI:

InChI=1/C20H18ClN5/c1-14-3-2-4-17(11-14)26-20-18(12-25-26)19(23-13-24-20)22-10-9-15-5-7-16(21)8-6-15/h2-8,11-13H,9-10H2,1H3,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.3934 kcal/mol

Physical Properties
Molecular Weight: 363.852 g/mol	logS: -6.19813	SlogP: 4.43189	Reactive groups: 0

Topological Properties
Globularity: 0.028697	Sterimol/B1: 2.5828	Sterimol/B2: 3.24316	Sterimol/B3: 4.13376
Sterimol/B4: 5.88541	Sterimol/L: 21.6678

Surface and Volume Properties
Accessible surface: 646.419	Positive charged surface: 376.873	Negative charged surface: 264.01	Volume: 345.25
Hydrophobic surface: 563.202	Hydrophilic surface: 83.217

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.