MMsINC Database Search


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MMsINC code: MMs01001609

Type: Neutral
Formula: C₁₆H₁₃N₃O₂

SMILES:

O=C1N(C=C(c2c1cccc2)C(=O)Nc1cccnc1)C

InChI:

InChI=1/C16H13N3O2/c1-19-10-14(12-6-2-3-7-13(12)16(19)21)15(20)18-11-5-4-8-17-9-11/h2-10H,1H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.9509 kcal/mol

Physical Properties
Molecular Weight: 279.299 g/mol	logS: -2.56787	SlogP: 2.1468	Reactive groups: 0

Topological Properties
Globularity: 0.0143798	Sterimol/B1: 2.00451	Sterimol/B2: 2.55986	Sterimol/B3: 2.69674
Sterimol/B4: 8.99401	Sterimol/L: 14.7543

Surface and Volume Properties
Accessible surface: 495.335	Positive charged surface: 321.145	Negative charged surface: 174.19	Volume: 262.375
Hydrophobic surface: 415.272	Hydrophilic surface: 80.063

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.