MMsINC Database Search


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MMsINC code: MMs01681780

Type: Neutral
Formula: C₂₁H₁₇N₃O₂

SMILES:

Oc1ccccc1C1N(N=C(C1)c1ccncc1)C(=O)c1ccccc1

InChI:

InChI=1/C21H17N3O2/c25-20-9-5-4-8-17(20)19-14-18(15-10-12-22-13-11-15)23-24(19)21(26)16-6-2-1-3-7-16/h1-13,19,25H,14H2/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.783 kcal/mol

Physical Properties
Molecular Weight: 343.386 g/mol	logS: -3.90953	SlogP: 3.8742	Reactive groups: 0

Topological Properties
Globularity: 0.136151	Sterimol/B1: 3.00147	Sterimol/B2: 3.89263	Sterimol/B3: 4.16903
Sterimol/B4: 11.5676	Sterimol/L: 13.9423

Surface and Volume Properties
Accessible surface: 586.535	Positive charged surface: 351.992	Negative charged surface: 234.542	Volume: 331
Hydrophobic surface: 491.806	Hydrophilic surface: 94.729

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.