MMsINC Database Search


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MMsINC code: MMs00000103

Type: Neutral
Formula: C₁₁H₁₁N₃O₂

SMILES:

O=C1NC(=O)N(Cc2ccccc2)C(N)=C1

InChI:

InChI=1/C11H11N3O2/c12-9-6-10(15)13-11(16)14(9)7-8-4-2-1-3-5-8/h1-6H,7,12H2,(H,13,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=0.81664 kcal/mol

Physical Properties
Molecular Weight: 217.228 g/mol	logS: -2.12108	SlogP: 0.8049	Reactive groups: 0

Topological Properties
Globularity: 0.156936	Sterimol/B1: 2.48195	Sterimol/B2: 4.07722	Sterimol/B3: 4.32762
Sterimol/B4: 4.61037	Sterimol/L: 11.9933

Surface and Volume Properties
Accessible surface: 399.395	Positive charged surface: 229.325	Negative charged surface: 170.07	Volume: 200.125
Hydrophobic surface: 227.661	Hydrophilic surface: 171.734

Pharmacophoric Properties
Hydrogen bond donors: 2	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.