MMsINC Database Search


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MMsINC code: MMs01754064

Type: Neutral
Formula: C₁₆H₁₇ClN₄

SMILES:

Clc1cc2c3ncnc(N4CC(CCC4)C)c3[nH]c2cc1

InChI:

InChI=1/C16H17ClN4/c1-10-3-2-6-21(8-10)16-15-14(18-9-19-16)12-7-11(17)4-5-13(12)20-15/h4-5,7,9-10,20H,2-3,6,8H2,1H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.3907 kcal/mol

Physical Properties
Molecular Weight: 300.793 g/mol	logS: -4.322	SlogP: 4.0008	Reactive groups: 0

Topological Properties
Globularity: 0.0325794	Sterimol/B1: 2.58256	Sterimol/B2: 3.66313	Sterimol/B3: 4.93838
Sterimol/B4: 4.95714	Sterimol/L: 16.7732

Surface and Volume Properties
Accessible surface: 525.659	Positive charged surface: 326.978	Negative charged surface: 192.711	Volume: 278
Hydrophobic surface: 417.165	Hydrophilic surface: 108.494

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.