MMsINC Database Search


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MMsINC code: MMs01743486

Type: Neutral
Formula: C₁₈H₁₇N₃O₃

SMILES:

O=C1N(C(=O)CC1NNC(=O)Cc1ccccc1)c1ccccc1

InChI:

InChI=1/C18H17N3O3/c22-16(11-13-7-3-1-4-8-13)20-19-15-12-17(23)21(18(15)24)14-9-5-2-6-10-14/h1-10,15,19H,11-12H2,(H,20,22)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.801 kcal/mol

Physical Properties
Molecular Weight: 323.352 g/mol	logS: -3.59828	SlogP: 1.18197	Reactive groups: 0

Topological Properties
Globularity: 0.0711914	Sterimol/B1: 3.67222	Sterimol/B2: 3.89685	Sterimol/B3: 4.18989
Sterimol/B4: 6.17025	Sterimol/L: 17.0419

Surface and Volume Properties
Accessible surface: 576.547	Positive charged surface: 319.247	Negative charged surface: 257.301	Volume: 303.5
Hydrophobic surface: 450.022	Hydrophilic surface: 126.525

Pharmacophoric Properties
Hydrogen bond donors: 2	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.