MMsINC Database Search


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MMsINC code: MMs01685058

Type: Neutral
Formula: C₁₈H₁₆ClN₅O

SMILES:

Clc1nc2c(cccc2)c(c1)C(=O)N1CCN(CC1)c1ncccn1

InChI:

InChI=1/C18H16ClN5O/c19-16-12-14(13-4-1-2-5-15(13)22-16)17(25)23-8-10-24(11-9-23)18-20-6-3-7-21-18/h1-7,12H,8-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.701 kcal/mol

Physical Properties
Molecular Weight: 353.813 g/mol	logS: -4.4343	SlogP: 2.6406	Reactive groups: 0

Topological Properties
Globularity: 0.147579	Sterimol/B1: 2.53876	Sterimol/B2: 3.7483	Sterimol/B3: 4.74559
Sterimol/B4: 8.60159	Sterimol/L: 15.5464

Surface and Volume Properties
Accessible surface: 577.269	Positive charged surface: 361.145	Negative charged surface: 211.74	Volume: 316.75
Hydrophobic surface: 491.06	Hydrophilic surface: 86.209

Pharmacophoric Properties
Hydrogen bond donors: 0	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.