MMsINC Database Search


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MMsINC code: MMs01755076

Type: Neutral
Formula: C₁₃H₁₀N₄O₂

SMILES:

O=C1N2C(NC(=O)c3n(ncc23)C)c2c1cccc2

InChI:

InChI=1/C13H10N4O2/c1-16-10-9(6-14-16)17-11(15-12(10)18)7-4-2-3-5-8(7)13(17)19/h2-6,11H,1H3,(H,15,18)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.1855 kcal/mol

Physical Properties
Molecular Weight: 254.249 g/mol	logS: -2.02995	SlogP: 1.2772	Reactive groups: 0

Topological Properties
Globularity: 0.0307865	Sterimol/B1: 2.55164	Sterimol/B2: 3.54682	Sterimol/B3: 3.57245
Sterimol/B4: 5.17411	Sterimol/L: 13.9655

Surface and Volume Properties
Accessible surface: 434.341	Positive charged surface: 279.45	Negative charged surface: 154.891	Volume: 223
Hydrophobic surface: 306.979	Hydrophilic surface: 127.362

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.