MMsINC Database Search


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MMsINC code: MMs02031103

Type: Neutral
Formula: C₁₉H₂₀ClN₅O₃

SMILES:

Clc1ccc(cc1)CN1C(=O)c2n3C=C(N(c3nc2N(C)C1=O)CCOC)C

InChI:

InChI=1/C19H20ClN5O3/c1-12-10-24-15-16(21-18(24)23(12)8-9-28-3)22(2)19(27)25(17(15)26)11-13-4-6-14(20)7-5-13/h4-7,10H,8-9,11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.5359 kcal/mol

Physical Properties
Molecular Weight: 401.854 g/mol	logS: -4.35663	SlogP: 3.2998	Reactive groups: 0

Topological Properties
Globularity: 0.169746	Sterimol/B1: 2.48573	Sterimol/B2: 3.1777	Sterimol/B3: 6.39706
Sterimol/B4: 8.17996	Sterimol/L: 15.6835

Surface and Volume Properties
Accessible surface: 648.084	Positive charged surface: 432.052	Negative charged surface: 216.032	Volume: 362.125
Hydrophobic surface: 550.971	Hydrophilic surface: 97.113

Pharmacophoric Properties
Hydrogen bond donors: 0	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.