MMsINC Database Search


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MMsINC code: MMs00406545

Type: Neutral
Formula: C₁₆H₁₃N₃O

SMILES:

O=C(Nc1c2nc(ccc2ccc1)C)c1cccnc1

InChI:

InChI=1/C16H13N3O/c1-11-7-8-12-4-2-6-14(15(12)18-11)19-16(20)13-5-3-9-17-10-13/h2-10H,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.743 kcal/mol

Physical Properties
Molecular Weight: 263.3 g/mol	logS: -2.99866	SlogP: 3.19052	Reactive groups: 0

Topological Properties
Globularity: 0.014576	Sterimol/B1: 1.969	Sterimol/B2: 2.36206	Sterimol/B3: 2.77492
Sterimol/B4: 8.79788	Sterimol/L: 14.5079

Surface and Volume Properties
Accessible surface: 494.071	Positive charged surface: 308.682	Negative charged surface: 180.071	Volume: 254.375
Hydrophobic surface: 432.694	Hydrophilic surface: 61.377

Pharmacophoric Properties
Hydrogen bond donors: 1	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.