MMsINC Database Search


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MMsINC code: MMs01904026

Type: Neutral
Formula: C₁₆H₁₄N₄O

SMILES:

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

InChI:

InChI=1/C16H14N4O/c1-11-2-4-12(5-3-11)9-19-20-16(21)13-6-7-14-15(8-13)18-10-17-14/h2-10H,1H3,(H,17,18)(H,20,21)/b19-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.0753 kcal/mol

Physical Properties
Molecular Weight: 278.315 g/mol	logS: -4.43177	SlogP: 2.63522	Reactive groups: 0

Topological Properties
Globularity: 0.00182032	Sterimol/B1: 2.10412	Sterimol/B2: 2.51222	Sterimol/B3: 3.06667
Sterimol/B4: 4.90125	Sterimol/L: 19.3446

Surface and Volume Properties
Accessible surface: 540.653	Positive charged surface: 328.54	Negative charged surface: 212.113	Volume: 270.625
Hydrophobic surface: 409.358	Hydrophilic surface: 131.295

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.