MMsINC Database Search


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MMsINC code: MMs01137334

Type: Neutral
Formula: C₂₁H₁₈ClN₅O

SMILES:

Clc1ccc(-n2nc(cc2C(=O)NCc2ccncc2)-c2n(ccc2)C)cc1

InChI:

InChI=1/C21H18ClN5O/c1-26-12-2-3-19(26)18-13-20(21(28)24-14-15-8-10-23-11-9-15)27(25-18)17-6-4-16(22)5-7-17/h2-13H,14H2,1H3,(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.8882 kcal/mol

Physical Properties
Molecular Weight: 391.862 g/mol	logS: -3.7831	SlogP: 4.4818	Reactive groups: 0

Topological Properties
Globularity: 0.0696951	Sterimol/B1: 3.50336	Sterimol/B2: 3.67448	Sterimol/B3: 3.79235
Sterimol/B4: 12.2418	Sterimol/L: 14.7043

Surface and Volume Properties
Accessible surface: 669.243	Positive charged surface: 387.429	Negative charged surface: 281.814	Volume: 366.75
Hydrophobic surface: 575.219	Hydrophilic surface: 94.024

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.