MMsINC Database Search


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MMsINC code: MMs00767581

Type: Neutral
Formula: C₁₈H₁₇N₃O₃

SMILES:

Oc1ccc(cc1)C1NN(C2C1C(=O)NC2=O)Cc1ccccc1

InChI:

InChI=1/C18H17N3O3/c22-13-8-6-12(7-9-13)15-14-16(18(24)19-17(14)23)21(20-15)10-11-4-2-1-3-5-11/h1-9,14-16,20,22H,10H2,(H,19,23,24)/t14-,15+,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.54 kcal/mol

Physical Properties
Molecular Weight: 323.352 g/mol	logS: -2.73667	SlogP: 1.4568	Reactive groups: 0

Topological Properties
Globularity: 0.111901	Sterimol/B1: 3.33133	Sterimol/B2: 3.46149	Sterimol/B3: 4.23567
Sterimol/B4: 6.90886	Sterimol/L: 14.5765

Surface and Volume Properties
Accessible surface: 542.143	Positive charged surface: 309.959	Negative charged surface: 232.184	Volume: 296.375
Hydrophobic surface: 355.728	Hydrophilic surface: 186.415

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.