MMsINC Database Search


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MMsINC code: MMs00958303

Type: Neutral
Formula: C₁₇H₁₉ClN₆

SMILES:

Clc1cc(N2CCN(CC2)C=2n3nc(nc3N=C(C=2)C)C)ccc1

InChI:

InChI=1/C17H19ClN6/c1-12-10-16(24-17(19-12)20-13(2)21-24)23-8-6-22(7-9-23)15-5-3-4-14(18)11-15/h3-5,10-11H,6-9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=193.057 kcal/mol

Physical Properties
Molecular Weight: 342.834 g/mol	logS: -4.21336	SlogP: 2.96652	Reactive groups: 0

Topological Properties
Globularity: 0.0502268	Sterimol/B1: 2.14826	Sterimol/B2: 3.10909	Sterimol/B3: 4.31425
Sterimol/B4: 9.3416	Sterimol/L: 15.2275

Surface and Volume Properties
Accessible surface: 588.099	Positive charged surface: 360.534	Negative charged surface: 227.565	Volume: 315.875
Hydrophobic surface: 491.738	Hydrophilic surface: 96.361

Pharmacophoric Properties
Hydrogen bond donors: 0	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.