MMsINC Database Search


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MMsINC code: MMs01753951

Type: Neutral
Formula: C₁₆H₁₁N₅O₂

SMILES:

O=C/1Nc2c(cccc2)\C\1=N/NC(=O)c1cc2[nH]cnc2cc1

InChI:

InChI=1/C16H11N5O2/c22-15(9-5-6-12-13(7-9)18-8-17-12)21-20-14-10-3-1-2-4-11(10)19-16(14)23/h1-8H,(H,17,18)(H,21,22)(H,19,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.0658 kcal/mol

Physical Properties
Molecular Weight: 305.297 g/mol	logS: -4.60758	SlogP: 1.6491	Reactive groups: 0

Topological Properties
Globularity: 2.1006e-07	Sterimol/B1: 2.09706	Sterimol/B2: 2.10362	Sterimol/B3: 2.44471
Sterimol/B4: 5.81511	Sterimol/L: 18.6119

Surface and Volume Properties
Accessible surface: 532.323	Positive charged surface: 309.028	Negative charged surface: 223.295	Volume: 272.25
Hydrophobic surface: 341.748	Hydrophilic surface: 190.575

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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.