MMsINC Database Search


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MMsINC code: MMs01692121

Type: Neutral
Formula: C₁₈H₁₆N₄O₂

SMILES:

Oc1ccccc1C(=O)N\N=C(\C)/c1ccc(-n2ccnc2)cc1

InChI:

InChI=1/C18H16N4O2/c1-13(20-21-18(24)16-4-2-3-5-17(16)23)14-6-8-15(9-7-14)22-11-10-19-12-22/h2-12,23H,1H3,(H,21,24)/b20-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.327 kcal/mol

Physical Properties
Molecular Weight: 320.352 g/mol	logS: -3.80445	SlogP: 2.7319	Reactive groups: 0

Topological Properties
Globularity: 0.00233379	Sterimol/B1: 2.1005	Sterimol/B2: 2.22576	Sterimol/B3: 2.52065
Sterimol/B4: 6.79046	Sterimol/L: 20.0106

Surface and Volume Properties
Accessible surface: 575.428	Positive charged surface: 331.193	Negative charged surface: 244.236	Volume: 304.25
Hydrophobic surface: 441.965	Hydrophilic surface: 133.463

Pharmacophoric Properties
Hydrogen bond donors: 2	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.