MMsINC Database Search


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MMsINC code: MMs00123798

Type: Neutral
Formula: C₁₈H₁₃N₃O₂

SMILES:

O=C1N(C(=O)c2c3c1ccc(N)c3ccc2)c1cc(N)ccc1

InChI:

InChI=1/C18H13N3O2/c19-10-3-1-4-11(9-10)21-17(22)13-6-2-5-12-15(20)8-7-14(16(12)13)18(21)23/h1-9H,19-20H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.94 kcal/mol

Physical Properties
Molecular Weight: 303.321 g/mol	logS: -5.07823	SlogP: 2.8048	Reactive groups: 0

Topological Properties
Globularity: 0.0787717	Sterimol/B1: 2.4565	Sterimol/B2: 4.64286	Sterimol/B3: 5.11915
Sterimol/B4: 5.72981	Sterimol/L: 14.9977

Surface and Volume Properties
Accessible surface: 511.952	Positive charged surface: 296.375	Negative charged surface: 204.187	Volume: 276
Hydrophobic surface: 336.226	Hydrophilic surface: 175.726

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.