MMsINC Database Search


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MMsINC code: MMs01909659

Type: Neutral
Formula: C₂₁H₁₆N₄O

SMILES:

O=C(N\N=C\c1ccc(cc1)-c1ccccc1)c1cc2[nH]cnc2cc1

InChI:

InChI=1/C21H16N4O/c26-21(18-10-11-19-20(12-18)23-14-22-19)25-24-13-15-6-8-17(9-7-15)16-4-2-1-3-5-16/h1-14H,(H,22,23)(H,25,26)/b24-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.008 kcal/mol

Physical Properties
Molecular Weight: 340.386 g/mol	logS: -6.38423	SlogP: 3.9938	Reactive groups: 0

Topological Properties
Globularity: 2.35094e-07	Sterimol/B1: 2.09864	Sterimol/B2: 2.10311	Sterimol/B3: 3.52817
Sterimol/B4: 5.14106	Sterimol/L: 22.4522

Surface and Volume Properties
Accessible surface: 624.292	Positive charged surface: 341.208	Negative charged surface: 272.013	Volume: 332.125
Hydrophobic surface: 496.012	Hydrophilic surface: 128.28

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.