MMsINC Database Search


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MMsINC code: MMs01445912

Type: Neutral
Formula: C₁₈H₁₈ClN₅O

SMILES:

Clc1ccc(OCc2nc(nc(n2)N)Nc2ccccc2C)cc1C

InChI:

InChI=1/C18H18ClN5O/c1-11-5-3-4-6-15(11)21-18-23-16(22-17(20)24-18)10-25-13-7-8-14(19)12(2)9-13/h3-9H,10H2,1-2H3,(H3,20,21,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.8616 kcal/mol

Physical Properties
Molecular Weight: 355.829 g/mol	logS: -5.70021	SlogP: 4.31304	Reactive groups: 0

Topological Properties
Globularity: 0.0526233	Sterimol/B1: 2.19696	Sterimol/B2: 3.80846	Sterimol/B3: 4.18027
Sterimol/B4: 8.37512	Sterimol/L: 19.5448

Surface and Volume Properties
Accessible surface: 627.093	Positive charged surface: 365.838	Negative charged surface: 261.255	Volume: 328.25
Hydrophobic surface: 478.103	Hydrophilic surface: 148.99

Pharmacophoric Properties
Hydrogen bond donors: 2	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.