MMsINC Database Search


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MMsINC code: MMs00816338

Type: Neutral
Formula: C₁₅H₁₅N₃O

SMILES:

O=C(N\N=C(\Cc1ccccc1)/C)c1cccnc1

InChI:

InChI=1/C15H15N3O/c1-12(10-13-6-3-2-4-7-13)17-18-15(19)14-8-5-9-16-11-14/h2-9,11H,10H2,1H3,(H,18,19)/b17-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.9216 kcal/mol

Physical Properties
Molecular Weight: 253.305 g/mol	logS: -2.64764	SlogP: 2.42997	Reactive groups: 0

Topological Properties
Globularity: 0.0754096	Sterimol/B1: 2.36608	Sterimol/B2: 3.02408	Sterimol/B3: 3.60618
Sterimol/B4: 7.99798	Sterimol/L: 14.2747

Surface and Volume Properties
Accessible surface: 490.232	Positive charged surface: 298.644	Negative charged surface: 191.589	Volume: 255.625
Hydrophobic surface: 417.317	Hydrophilic surface: 72.915

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.