MMsINC Database Search


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MMsINC code: MMs01379268

Type: Neutral
Formula: C₁₆H₁₃N₃O₂

SMILES:

o1c2c(cc1C(NNC(=O)c1cccnc1)=C)cccc2

InChI:

InChI=1/C16H13N3O2/c1-11(15-9-12-5-2-3-7-14(12)21-15)18-19-16(20)13-6-4-8-17-10-13/h2-10,18H,1H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.5219 kcal/mol

Physical Properties
Molecular Weight: 279.299 g/mol	logS: -3.89809	SlogP: 2.7331	Reactive groups: 1

Topological Properties
Globularity: 1.95311e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.10229	Sterimol/B3: 2.25772
Sterimol/B4: 6.44672	Sterimol/L: 18.3473

Surface and Volume Properties
Accessible surface: 521.999	Positive charged surface: 299.148	Negative charged surface: 217.497	Volume: 266.375
Hydrophobic surface: 405.517	Hydrophilic surface: 116.482

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.