MMsINC Database Search


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MMsINC code: MMs02198531

Type: Neutral
Formula: C₂₀H₁₅ClN₄O₃

SMILES:

Clc1nc2N(C)C(=O)NC(=O)c2n1C(C(=O)c1ccccc1)c1ccccc1

InChI:

InChI=1/C20H15ClN4O3/c1-24-17-15(18(27)23-20(24)28)25(19(21)22-17)14(12-8-4-2-5-9-12)16(26)13-10-6-3-7-11-13/h2-11,14H,1H3,(H,23,27,28)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.2456 kcal/mol

Physical Properties
Molecular Weight: 394.818 g/mol	logS: -5.9975	SlogP: 3.4039	Reactive groups: 0

Topological Properties
Globularity: 0.0987706	Sterimol/B1: 3.32548	Sterimol/B2: 3.66568	Sterimol/B3: 4.23805
Sterimol/B4: 8.45861	Sterimol/L: 15.8476

Surface and Volume Properties
Accessible surface: 582.162	Positive charged surface: 331.242	Negative charged surface: 250.92	Volume: 341.125
Hydrophobic surface: 448.302	Hydrophilic surface: 133.86

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1

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Ions/Tautomers related molecules: no related molecules available.