MMsINC Database Search


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MMsINC code: MMs01121998

Type: Tautomer
Formula: C₂₁H₂₀N₄

SMILES:

n12C=C(C=Cc1nc(-c1ncccc1)c2Nc1c(cccc1C)C)C

InChI:

InChI=1/C21H20N4/c1-14-10-11-18-23-20(17-9-4-5-12-22-17)21(25(18)13-14)24-19-15(2)7-6-8-16(19)3/h4-13,24H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.548 kcal/mol

Physical Properties
Molecular Weight: 328.419 g/mol	logS: -3.99103	SlogP: 5.19314	Reactive groups: 0

Topological Properties
Globularity: 0.177555	Sterimol/B1: 3.88	Sterimol/B2: 4.02121	Sterimol/B3: 5.09092
Sterimol/B4: 6.98274	Sterimol/L: 14.1114

Surface and Volume Properties
Accessible surface: 570.931	Positive charged surface: 359.432	Negative charged surface: 211.498	Volume: 333.375
Hydrophobic surface: 545.825	Hydrophilic surface: 25.106

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs01121997
COMGENEX-ZINC00320499