MMsINC Database Search


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MMsINC code: MMs02213142

Type: Neutral
Formula: C₉H₁₁N₃O₂

SMILES:

O=C(NNC(=O)C)c1ccccc1N

InChI:

InChI=1/C9H11N3O2/c1-6(13)11-12-9(14)7-4-2-3-5-8(7)10/h2-5H,10H2,1H3,(H,11,13)(H,12,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.8367 kcal/mol

Physical Properties
Molecular Weight: 193.206 g/mol	logS: -1.54374	SlogP: 0.0497	Reactive groups: 0

Topological Properties
Globularity: 0.0066008	Sterimol/B1: 2.32535	Sterimol/B2: 2.41924	Sterimol/B3: 4.18839
Sterimol/B4: 4.43965	Sterimol/L: 13.4507

Surface and Volume Properties
Accessible surface: 389.39	Positive charged surface: 230.081	Negative charged surface: 159.309	Volume: 181.625
Hydrophobic surface: 242.749	Hydrophilic surface: 146.641

Pharmacophoric Properties
Hydrogen bond donors: 3	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.