MMsINC Database Search


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MMsINC code: MMs03204608

Type: Neutral
Formula: C₁₄H₁₀N₄O₂

SMILES:

O=C1Nc2cc(N)cc3c2-c2c1cc(N)cc2NC3=O

InChI:

InChI=1/C14H10N4O2/c15-5-1-7-11-9(3-5)18-14(20)8-2-6(16)4-10(12(8)11)17-13(7)19/h1-4H,15-16H2,(H,17,19)(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.4255 kcal/mol

Physical Properties
Molecular Weight: 266.26 g/mol	logS: -3.902	SlogP: 1.6494	Reactive groups: 0

Topological Properties
Globularity: 1.74708e-07	Sterimol/B1: 2.0971	Sterimol/B2: 2.0984	Sterimol/B3: 4.07188
Sterimol/B4: 6.49069	Sterimol/L: 13.6634

Surface and Volume Properties
Accessible surface: 425.41	Positive charged surface: 261.629	Negative charged surface: 152.71	Volume: 227.625
Hydrophobic surface: 175.604	Hydrophilic surface: 249.806

Pharmacophoric Properties
Hydrogen bond donors: 4	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.