MMsINC Database Search


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MMsINC code: MMs01112693

Type: Neutral
Formula: C₁₆H₁₅N₃O₂

SMILES:

O(CC=C)c1cc(ccc1)\C=N\NC(=O)c1cccnc1

InChI:

InChI=1/C16H15N3O2/c1-2-9-21-15-7-3-5-13(10-15)11-18-19-16(20)14-6-4-8-17-12-14/h2-8,10-12H,1,9H2,(H,19,20)/b18-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.1059 kcal/mol

Physical Properties
Molecular Weight: 281.315 g/mol	logS: -2.82662	SlogP: 2.4103	Reactive groups: 0

Topological Properties
Globularity: 0.00495551	Sterimol/B1: 2.16363	Sterimol/B2: 2.73294	Sterimol/B3: 3.10534
Sterimol/B4: 5.79093	Sterimol/L: 20.2007

Surface and Volume Properties
Accessible surface: 561.167	Positive charged surface: 349.984	Negative charged surface: 211.182	Volume: 278.625
Hydrophobic surface: 399.325	Hydrophilic surface: 161.842

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.