MMsINC Database Search


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MMsINC code: MMs01223095

Type: Neutral
Formula: C₁₉H₁₈N₆

SMILES:

n1ccccc1CNc1ncnc2n(ncc12)-c1ccc(cc1C)C

InChI:

InChI=1/C19H18N6/c1-13-6-7-17(14(2)9-13)25-19-16(11-24-25)18(22-12-23-19)21-10-15-5-3-4-8-20-15/h3-9,11-12H,10H2,1-2H3,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.7559 kcal/mol

Physical Properties
Molecular Weight: 330.395 g/mol	logS: -4.45762	SlogP: 3.70584	Reactive groups: 0

Topological Properties
Globularity: 0.0363704	Sterimol/B1: 3.64709	Sterimol/B2: 3.84278	Sterimol/B3: 4.68532
Sterimol/B4: 4.86647	Sterimol/L: 19.2916

Surface and Volume Properties
Accessible surface: 605.549	Positive charged surface: 414.34	Negative charged surface: 186.855	Volume: 325
Hydrophobic surface: 514.639	Hydrophilic surface: 90.91

Pharmacophoric Properties
Hydrogen bond donors: 1	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.