MMsINC Database Search


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MMsINC code: MMs02610277

Type: Neutral
Formula: C₂₁H₁₈N₆

SMILES:

n1c(cc(nc1C)Nc1ncccn1)-c1cc(cnc1)-c1ccc(cc1)C

InChI:

InChI=1/C21H18N6/c1-14-4-6-16(7-5-14)17-10-18(13-22-12-17)19-11-20(26-15(2)25-19)27-21-23-8-3-9-24-21/h3-13H,1-2H3,(H,23,24,25,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.0009 kcal/mol

Physical Properties
Molecular Weight: 354.417 g/mol	logS: -5.75355	SlogP: 4.35604	Reactive groups: 0

Topological Properties
Globularity: 0.0029468	Sterimol/B1: 2.3565	Sterimol/B2: 2.50868	Sterimol/B3: 3.28271
Sterimol/B4: 6.73123	Sterimol/L: 20.4619

Surface and Volume Properties
Accessible surface: 630.613	Positive charged surface: 414.051	Negative charged surface: 200.904	Volume: 348
Hydrophobic surface: 530.755	Hydrophilic surface: 99.858

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.