MMsINC Database Search


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MMsINC code: MMs01754063

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.5732 kcal/mol

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

Topological Properties
Globularity: 0.0325696	Sterimol/B1: 2.58411	Sterimol/B2: 3.66147	Sterimol/B3: 4.93914
Sterimol/B4: 4.95682	Sterimol/L: 16.7739

Surface and Volume Properties
Accessible surface: 517.455	Positive charged surface: 325.419	Negative charged surface: 186.96	Volume: 278
Hydrophobic surface: 411.787	Hydrophilic surface: 105.668

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.