MMsINC Database Search


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MMsINC code: MMs02271021

Type: Neutral
Formula: C₁₉H₁₇N₃O₃

SMILES:

O=C1NC(=O)C2N(Cc3ccccc3)C(=O)N(C12)Cc1ccccc1

InChI:

InChI=1/C19H17N3O3/c23-17-15-16(18(24)20-17)22(12-14-9-5-2-6-10-14)19(25)21(15)11-13-7-3-1-4-8-13/h1-10,15-16H,11-12H2,(H,20,23,24)/t15-,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.3212 kcal/mol

Physical Properties
Molecular Weight: 335.363 g/mol	logS: -3.78571	SlogP: 2.0508	Reactive groups: 0

Topological Properties
Globularity: 0.0751013	Sterimol/B1: 2.7273	Sterimol/B2: 3.41197	Sterimol/B3: 4.53849
Sterimol/B4: 7.37206	Sterimol/L: 15.6116

Surface and Volume Properties
Accessible surface: 555.733	Positive charged surface: 322.166	Negative charged surface: 233.567	Volume: 313.75
Hydrophobic surface: 411.774	Hydrophilic surface: 143.959

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.