MMsINC Database Search


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MMsINC code: MMs01855639

Type: Neutral
Formula: C₂₀H₁₇ClN₄O

SMILES:

Clc1ccc(cc1)-c1nc2nc3c(nc2n1CC1OCCC1)cccc3

InChI:

InChI=1/C20H17ClN4O/c21-14-9-7-13(8-10-14)19-24-18-20(25(19)12-15-4-3-11-26-15)23-17-6-2-1-5-16(17)22-18/h1-2,5-10,15H,3-4,11-12H2/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.092 kcal/mol

Physical Properties
Molecular Weight: 364.836 g/mol	logS: -7.58688	SlogP: 4.7453	Reactive groups: 0

Topological Properties
Globularity: 0.0394466	Sterimol/B1: 3.31783	Sterimol/B2: 3.39869	Sterimol/B3: 4.31423
Sterimol/B4: 7.97338	Sterimol/L: 17.2333

Surface and Volume Properties
Accessible surface: 602.855	Positive charged surface: 353.924	Negative charged surface: 248.931	Volume: 334.25
Hydrophobic surface: 537.853	Hydrophilic surface: 65.002

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.