MMsINC Database Search


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MMsINC code: MMs02806201

Type: Neutral
Formula: C₁₂H₁₃N₃O₂

SMILES:

O=C1NC(=O)NC(C)=C1NCc1ccccc1

InChI:

InChI=1/C12H13N3O2/c1-8-10(11(16)15-12(17)14-8)13-7-9-5-3-2-4-6-9/h2-6,13H,7H2,1H3,(H2,14,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.8606 kcal/mol

Physical Properties
Molecular Weight: 231.255 g/mol	logS: -2.3196	SlogP: 1.1135	Reactive groups: 0

Topological Properties
Globularity: 0.0897253	Sterimol/B1: 2.13716	Sterimol/B2: 3.61123	Sterimol/B3: 3.62404
Sterimol/B4: 6.48425	Sterimol/L: 14.4814

Surface and Volume Properties
Accessible surface: 444.464	Positive charged surface: 265.099	Negative charged surface: 179.365	Volume: 217
Hydrophobic surface: 294.466	Hydrophilic surface: 149.998

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.