MMsINC Database Search


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MMsINC code: MMs01752705

Type: Neutral
Formula: C₁₁H₁₀N₄O₂

SMILES:

O=C1NC(NC(=O)N1)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C11H10N4O2/c16-10-13-9(14-11(17)15-10)7-5-12-8-4-2-1-3-6(7)8/h1-5,9,12H,(H3,13,14,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-51.4078 kcal/mol

Physical Properties
Molecular Weight: 230.227 g/mol	logS: -1.92023	SlogP: 1.2844	Reactive groups: 0

Topological Properties
Globularity: 0.0918473	Sterimol/B1: 2.42142	Sterimol/B2: 2.97962	Sterimol/B3: 4.1341
Sterimol/B4: 5.6542	Sterimol/L: 12.6853

Surface and Volume Properties
Accessible surface: 412.332	Positive charged surface: 229.25	Negative charged surface: 179.456	Volume: 201.75
Hydrophobic surface: 190.977	Hydrophilic surface: 221.355

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.