MMsINC Database Search


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MMsINC code: MMs00072163

Type: Neutral
Formula: C₁₀H₁₁N₃O₂

SMILES:

O=C1N(NC(=O)C)CNc2c1cccc2

InChI:

InChI=1/C10H11N3O2/c1-7(14)12-13-6-11-9-5-3-2-4-8(9)10(13)15/h2-5,11H,6H2,1H3,(H,12,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.0499 kcal/mol

Physical Properties
Molecular Weight: 205.217 g/mol	logS: -1.36767	SlogP: 0.5629	Reactive groups: 0

Topological Properties
Globularity: 0.0368493	Sterimol/B1: 2.68648	Sterimol/B2: 3.02744	Sterimol/B3: 3.62872
Sterimol/B4: 4.49215	Sterimol/L: 13.1401

Surface and Volume Properties
Accessible surface: 403.184	Positive charged surface: 256.047	Negative charged surface: 147.137	Volume: 190.5
Hydrophobic surface: 284.315	Hydrophilic surface: 118.869

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.