MMsINC Database Search


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MMsINC code: MMs01245687

Type: Neutral
Formula: C₁₂H₁₃N₃O₂

SMILES:

O=C1N(C)C(=O)N(Cc2ccccc2)C(N)=C1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=9.15563 kcal/mol

Physical Properties
Molecular Weight: 231.255 g/mol	logS: -2.01509	SlogP: 1.1471	Reactive groups: 0

Topological Properties
Globularity: 0.137623	Sterimol/B1: 2.62389	Sterimol/B2: 2.87978	Sterimol/B3: 4.09427
Sterimol/B4: 6.61066	Sterimol/L: 11.9029

Surface and Volume Properties
Accessible surface: 420.913	Positive charged surface: 271.277	Negative charged surface: 149.636	Volume: 215.125
Hydrophobic surface: 301.395	Hydrophilic surface: 119.518

Pharmacophoric Properties
Hydrogen bond donors: 1	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.