MMsINC Database Search


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MMsINC code: MMs02150817

Type: Neutral
Formula: C₁₇H₁₆N₄O₃

SMILES:

O=C1N(CC(=O)Nc2n(nc(c2)C2CC2)C)C(=O)c2c1cccc2

InChI:

InChI=1/C17H16N4O3/c1-20-14(8-13(19-20)10-6-7-10)18-15(22)9-21-16(23)11-4-2-3-5-12(11)17(21)24/h2-5,8,10H,6-7,9H2,1H3,(H,18,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.971 kcal/mol

Physical Properties
Molecular Weight: 324.34 g/mol	logS: -3.18736	SlogP: 1.8914	Reactive groups: 0

Topological Properties
Globularity: 0.0700239	Sterimol/B1: 2.15521	Sterimol/B2: 4.01476	Sterimol/B3: 4.02307
Sterimol/B4: 8.48952	Sterimol/L: 15.14

Surface and Volume Properties
Accessible surface: 583.96	Positive charged surface: 350.298	Negative charged surface: 233.662	Volume: 298.875
Hydrophobic surface: 405.632	Hydrophilic surface: 178.328

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.