MMsINC Database Search


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MMsINC code: MMs01730344

Type: Neutral
Formula: C₁₉H₁₇N₅O

SMILES:

O(C)c1ccccc1Nc1ncnc2n(ncc12)-c1ccc(cc1)C

InChI:

InChI=1/C19H17N5O/c1-13-7-9-14(10-8-13)24-19-15(11-22-24)18(20-12-21-19)23-16-5-3-4-6-17(16)25-2/h3-12H,1-2H3,(H,20,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.59 kcal/mol

Physical Properties
Molecular Weight: 331.379 g/mol	logS: -5.50871	SlogP: 3.87612	Reactive groups: 0

Topological Properties
Globularity: 0.0101329	Sterimol/B1: 2.5331	Sterimol/B2: 2.949	Sterimol/B3: 4.69201
Sterimol/B4: 5.1557	Sterimol/L: 18.1758

Surface and Volume Properties
Accessible surface: 592.756	Positive charged surface: 401.316	Negative charged surface: 185.461	Volume: 318
Hydrophobic surface: 518.242	Hydrophilic surface: 74.514

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.