MMsINC Database Search


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MMsINC code: MMs02658809

Type: Neutral
Formula: C₁₂H₁₃N₃O₂

SMILES:

O=C1NC(=O)N(C)C(NCc2ccccc2)=C1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=1.82666 kcal/mol

Physical Properties
Molecular Weight: 231.255 g/mol	logS: -2.19666	SlogP: 1.0656	Reactive groups: 0

Topological Properties
Globularity: 0.0894484	Sterimol/B1: 2.11842	Sterimol/B2: 3.54974	Sterimol/B3: 3.82348
Sterimol/B4: 6.77855	Sterimol/L: 13.7648

Surface and Volume Properties
Accessible surface: 442.257	Positive charged surface: 275.398	Negative charged surface: 166.859	Volume: 216.875
Hydrophobic surface: 300.461	Hydrophilic surface: 141.796

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.