MMsINC Database Search


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MMsINC code: MMs00127345

Type: Neutral
Formula: C₁₆H₁₈ClN₅O₂

SMILES:

Clc1ccccc1Cn1c2c(nc1NCC)N(C)C(=O)N(C)C2=O

InChI:

InChI=1/C16H18ClN5O2/c1-4-18-15-19-13-12(14(23)21(3)16(24)20(13)2)22(15)9-10-7-5-6-8-11(10)17/h5-8H,4,9H2,1-3H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=6.11675 kcal/mol

Physical Properties
Molecular Weight: 347.806 g/mol	logS: -3.91593	SlogP: 2.9248	Reactive groups: 0

Topological Properties
Globularity: 0.119848	Sterimol/B1: 2.93296	Sterimol/B2: 3.57167	Sterimol/B3: 3.76769
Sterimol/B4: 9.00443	Sterimol/L: 13.343

Surface and Volume Properties
Accessible surface: 556.452	Positive charged surface: 394.563	Negative charged surface: 161.889	Volume: 313.125
Hydrophobic surface: 430.657	Hydrophilic surface: 125.795

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.