MMsINC Database Search


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MMsINC code: MMs00966397

Type: Neutral
Formula: C₂₀H₁₇N₃O₂

SMILES:

O(C)c1ccccc1NC1N(C(=O)c2c1cccc2)c1ncccc1

InChI:

InChI=1/C20H17N3O2/c1-25-17-11-5-4-10-16(17)22-19-14-8-2-3-9-15(14)20(24)23(19)18-12-6-7-13-21-18/h2-13,19,22H,1H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.059 kcal/mol

Physical Properties
Molecular Weight: 331.375 g/mol	logS: -3.94631	SlogP: 3.9568	Reactive groups: 0

Topological Properties
Globularity: 0.222984	Sterimol/B1: 2.5265	Sterimol/B2: 2.52989	Sterimol/B3: 7.31844
Sterimol/B4: 9.04293	Sterimol/L: 13.6074

Surface and Volume Properties
Accessible surface: 562.356	Positive charged surface: 364.27	Negative charged surface: 198.086	Volume: 320.125
Hydrophobic surface: 495.453	Hydrophilic surface: 66.903

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