MMsINC Database Search


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MMsINC code: MMs00220785

Type: Neutral
Formula: C₁₇H₁₆N₄O₂

SMILES:

O=C1N(CC(=O)Nc2ccccc2)C(=Nc2c1cc(N)cc2)C

InChI:

InChI=1/C17H16N4O2/c1-11-19-15-8-7-12(18)9-14(15)17(23)21(11)10-16(22)20-13-5-3-2-4-6-13/h2-9H,10,18H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.309 kcal/mol

Physical Properties
Molecular Weight: 308.341 g/mol	logS: -3.81013	SlogP: 2.4132	Reactive groups: 0

Topological Properties
Globularity: 0.077091	Sterimol/B1: 2.13051	Sterimol/B2: 2.91065	Sterimol/B3: 4.58251
Sterimol/B4: 7.48821	Sterimol/L: 16.6631

Surface and Volume Properties
Accessible surface: 545.566	Positive charged surface: 328.628	Negative charged surface: 216.938	Volume: 290.75
Hydrophobic surface: 401.922	Hydrophilic surface: 143.644

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

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Ions/Tautomers related molecules: no related molecules available.