MMsINC Database Search


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MMsINC code: MMs02658396

Type: Neutral
Formula: C₁₀H₉N₃O₂

SMILES:

O=C1NC(=Nc2c1cccc2)CC(=O)N

InChI:

InChI=1/C10H9N3O2/c11-8(14)5-9-12-7-4-2-1-3-6(7)10(15)13-9/h1-4H,5H2,(H2,11,14)(H,12,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.846 kcal/mol

Physical Properties
Molecular Weight: 203.201 g/mol	logS: -2.35193	SlogP: 0.3354	Reactive groups: 0

Topological Properties
Globularity: 0.00802442	Sterimol/B1: 2.37397	Sterimol/B2: 2.37614	Sterimol/B3: 3.61822
Sterimol/B4: 5.30912	Sterimol/L: 12.5923

Surface and Volume Properties
Accessible surface: 387.316	Positive charged surface: 240.997	Negative charged surface: 146.319	Volume: 181.875
Hydrophobic surface: 205.448	Hydrophilic surface: 181.868

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.