MMsINC Database Search


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MMsINC code: MMs03950842

Type: Neutral
Formula: C₁₄H₁₄N₄O₃

SMILES:

O(c1ccc(cc1)/C(=N\O)/N)c1ccc(cc1)/C(=N/O)/N

InChI:

InChI=1/C14H14N4O3/c15-13(17-19)9-1-5-11(6-2-9)21-12-7-3-10(4-8-12)14(16)18-20/h1-8,19-20H,(H2,15,17)(H2,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.118 kcal/mol

Physical Properties
Molecular Weight: 286.291 g/mol	logS: -3.30227	SlogP: 1.6679	Reactive groups: 0

Topological Properties
Globularity: 0.0751499	Sterimol/B1: 3.85958	Sterimol/B2: 3.94457	Sterimol/B3: 4.29758
Sterimol/B4: 5.31163	Sterimol/L: 15.6524

Surface and Volume Properties
Accessible surface: 521.265	Positive charged surface: 318.773	Negative charged surface: 202.492	Volume: 260.875
Hydrophobic surface: 250.337	Hydrophilic surface: 270.928

Pharmacophoric Properties
Hydrogen bond donors: 4	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.