MMsINC Database Search


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MMsINC code: MMs01605006

Type: Neutral
Formula: C₁₇H₁₆N₄O₂

SMILES:

O=C(NNC(=O)c1n[nH]c2c1cccc2)c1ccc(cc1C)C

InChI:

InChI=1/C17H16N4O2/c1-10-7-8-12(11(2)9-10)16(22)20-21-17(23)15-13-5-3-4-6-14(13)18-19-15/h3-9H,1-2H3,(H,18,19)(H,20,22)(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.085 kcal/mol

Physical Properties
Molecular Weight: 308.341 g/mol	logS: -4.96688	SlogP: 2.25454	Reactive groups: 0

Topological Properties
Globularity: 0.00375514	Sterimol/B1: 2.3917	Sterimol/B2: 2.51515	Sterimol/B3: 2.84271
Sterimol/B4: 6.04425	Sterimol/L: 18.7618

Surface and Volume Properties
Accessible surface: 561.049	Positive charged surface: 316.516	Negative charged surface: 238.803	Volume: 290
Hydrophobic surface: 414.755	Hydrophilic surface: 146.294

Pharmacophoric Properties
Hydrogen bond donors: 4	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.