MMsINC Database Search


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MMsINC code: MMs02771616

Type: Neutral
Formula: C₁₇H₂₀ClN₅O₂

SMILES:

Clc1ccc(cc1)Cn1c2c(nc1N(CC)CC)N(C)C(=O)NC2=O

InChI:

InChI=1/C17H20ClN5O2/c1-4-22(5-2)16-19-14-13(15(24)20-17(25)21(14)3)23(16)10-11-6-8-12(18)9-7-11/h6-9H,4-5,10H2,1-3H3,(H,20,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.1616 kcal/mol

Physical Properties
Molecular Weight: 361.833 g/mol	logS: -4.48008	SlogP: 2.997	Reactive groups: 0

Topological Properties
Globularity: 0.258842	Sterimol/B1: 2.24785	Sterimol/B2: 2.57377	Sterimol/B3: 5.94147
Sterimol/B4: 9.73083	Sterimol/L: 13.2557

Surface and Volume Properties
Accessible surface: 571.053	Positive charged surface: 351.948	Negative charged surface: 219.105	Volume: 331.75
Hydrophobic surface: 389.57	Hydrophilic surface: 181.483

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.