MMsINC Database Search


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MMsINC code: MMs01915172

Type: Neutral
Formula: C₁₇H₂₀ClN₅O₃

SMILES:

Clc1cc(ccc1)Cn1c2c(nc1N(CCO)C)N(C)C(=O)N(C)C2=O

InChI:

InChI=1/C17H20ClN5O3/c1-20(7-8-24)16-19-14-13(15(25)22(3)17(26)21(14)2)23(16)10-11-5-4-6-12(18)9-11/h4-6,9,24H,7-8,10H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.1736 kcal/mol

Physical Properties
Molecular Weight: 377.832 g/mol	logS: -3.51713	SlogP: 1.9215	Reactive groups: 0

Topological Properties
Globularity: 0.138091	Sterimol/B1: 2.22433	Sterimol/B2: 2.5523	Sterimol/B3: 5.26268
Sterimol/B4: 10.3407	Sterimol/L: 13.8446

Surface and Volume Properties
Accessible surface: 586.63	Positive charged surface: 419.477	Negative charged surface: 167.152	Volume: 340.875
Hydrophobic surface: 468.179	Hydrophilic surface: 118.451

Pharmacophoric Properties
Hydrogen bond donors: 1	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.