MMsINC Database Search


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MMsINC code: MMs01456714

Type: Neutral
Formula: C₁₂H₁₃N₃O₃

SMILES:

O=C1N(CC(=O)N)C(=O)NC1(C)c1ccccc1

InChI:

InChI=1/C12H13N3O3/c1-12(8-5-3-2-4-6-8)10(17)15(7-9(13)16)11(18)14-12/h2-6H,7H2,1H3,(H2,13,16)(H,14,18)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.1427 kcal/mol

Physical Properties
Molecular Weight: 247.254 g/mol	logS: -2.40816	SlogP: 0.2504	Reactive groups: 0

Topological Properties
Globularity: 0.136405	Sterimol/B1: 2.23625	Sterimol/B2: 2.31002	Sterimol/B3: 5.53559
Sterimol/B4: 5.79529	Sterimol/L: 13.7923

Surface and Volume Properties
Accessible surface: 443.044	Positive charged surface: 256.057	Negative charged surface: 186.987	Volume: 225
Hydrophobic surface: 238.231	Hydrophilic surface: 204.813

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.