MMsINC Database Search


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MMsINC code: MMs01984475

Type: Neutral
Formula: C₁₂H₁₃N₃O₂

SMILES:

O=C1NC(=O)N(Cc2ccc(cc2)C)C(N)=C1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=3.57794 kcal/mol

Physical Properties
Molecular Weight: 231.255 g/mol	logS: -2.595	SlogP: 1.11332	Reactive groups: 0

Topological Properties
Globularity: 0.142562	Sterimol/B1: 2.88111	Sterimol/B2: 4.10247	Sterimol/B3: 4.28624
Sterimol/B4: 4.78068	Sterimol/L: 13.0506

Surface and Volume Properties
Accessible surface: 429.817	Positive charged surface: 253.923	Negative charged surface: 175.894	Volume: 214.875
Hydrophobic surface: 258.24	Hydrophilic surface: 171.577

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.