MMsINC Database Search


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MMsINC code: MMs01262562

Type: Neutral
Formula: C₁₅H₁₇N₃O₂

SMILES:

O=C1N(N=C(c2c1cccc2)C(=O)NC1CCCC1)C

InChI:

InChI=1/C15H17N3O2/c1-18-15(20)12-9-5-4-8-11(12)13(17-18)14(19)16-10-6-2-3-7-10/h4-5,8-10H,2-3,6-7H2,1H3,(H,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.6037 kcal/mol

Physical Properties
Molecular Weight: 271.32 g/mol	logS: -3.21395	SlogP: 1.5351	Reactive groups: 0

Topological Properties
Globularity: 0.0530214	Sterimol/B1: 1.969	Sterimol/B2: 3.35741	Sterimol/B3: 3.63694
Sterimol/B4: 8.76283	Sterimol/L: 14.3711

Surface and Volume Properties
Accessible surface: 502.08	Positive charged surface: 352.289	Negative charged surface: 149.791	Volume: 260
Hydrophobic surface: 421.934	Hydrophilic surface: 80.146

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.