MMsINC Database Search


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MMsINC code: MMs00123344

Type: Tautomer
Formula: C₁₇H₁₈N₄

SMILES:

[nH]1c2cc(\N=C\c3ccc(N(C)C)cc3)ccc2nc1C

InChI:

InChI=1/C17H18N4/c1-12-19-16-9-6-14(10-17(16)20-12)18-11-13-4-7-15(8-5-13)21(2)3/h4-11H,1-3H3,(H,19,20)/b18-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.4011 kcal/mol

Physical Properties
Molecular Weight: 278.359 g/mol	logS: -3.64902	SlogP: 3.68792	Reactive groups: 0

Topological Properties
Globularity: 0.0194649	Sterimol/B1: 2.44624	Sterimol/B2: 3.02246	Sterimol/B3: 3.49972
Sterimol/B4: 4.8312	Sterimol/L: 18.9457

Surface and Volume Properties
Accessible surface: 567.155	Positive charged surface: 395.348	Negative charged surface: 171.807	Volume: 284.875
Hydrophobic surface: 502.486	Hydrophilic surface: 64.669

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Parent related molecule:

MMs00123343
ASINEX-ZINC00354985