MMsINC Database Search


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MMsINC code: MMs00519937

Type: Neutral
Formula: C₁₆H₁₃N₃O₂

SMILES:

O=C1NN=C(c2c1cccc2)C(=O)NCc1ccccc1

InChI:

InChI=1/C16H13N3O2/c20-15-13-9-5-4-8-12(13)14(18-19-15)16(21)17-10-11-6-2-1-3-7-11/h1-9H,10H2,(H,17,21)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.6578 kcal/mol

Physical Properties
Molecular Weight: 279.299 g/mol	logS: -4.13192	SlogP: 1.7169	Reactive groups: 0

Topological Properties
Globularity: 0.0475295	Sterimol/B1: 3.61719	Sterimol/B2: 3.61812	Sterimol/B3: 4.31393
Sterimol/B4: 4.93637	Sterimol/L: 16.309

Surface and Volume Properties
Accessible surface: 510.574	Positive charged surface: 287.434	Negative charged surface: 223.14	Volume: 261.375
Hydrophobic surface: 366.422	Hydrophilic surface: 144.152

Pharmacophoric Properties
Hydrogen bond donors: 2	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.