MMsINC Database Search


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MMsINC code: MMs00092068

Type: Neutral
Formula: C₁₈H₁₅N₃O₂

SMILES:

O(C(=O)Cn1c2c(cc(cc2)C)c2nc3c(nc12)cccc3)C

InChI:

InChI=1/C18H15N3O2/c1-11-7-8-15-12(9-11)17-18(21(15)10-16(22)23-2)20-14-6-4-3-5-13(14)19-17/h3-9H,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.1669 kcal/mol

Physical Properties
Molecular Weight: 305.337 g/mol	logS: -5.27518	SlogP: 3.48552	Reactive groups: 1

Topological Properties
Globularity: 0.0624565	Sterimol/B1: 2.0991	Sterimol/B2: 2.69905	Sterimol/B3: 3.70264
Sterimol/B4: 11.2148	Sterimol/L: 14.3021

Surface and Volume Properties
Accessible surface: 557.267	Positive charged surface: 353.281	Negative charged surface: 198.358	Volume: 291.125
Hydrophobic surface: 480.68	Hydrophilic surface: 76.587

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

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.