MMsINC Database Search


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MMsINC code: MMs00445321

Type: Neutral
Formula: C₁₇H₁₅N₃O₂

SMILES:

O=C1Nc2c(cccc2)C(NCCc2ncccc2)=C1C=O

InChI:

InChI=1/C17H15N3O2/c21-11-14-16(19-10-8-12-5-3-4-9-18-12)13-6-1-2-7-15(13)20-17(14)22/h1-7,9,11H,8,10H2,(H2,19,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.7019 kcal/mol

Physical Properties
Molecular Weight: 293.326 g/mol	logS: -2.81397	SlogP: 1.77597	Reactive groups: 1

Topological Properties
Globularity: 0.088143	Sterimol/B1: 2.64446	Sterimol/B2: 2.98714	Sterimol/B3: 4.75518
Sterimol/B4: 8.81743	Sterimol/L: 14.2221

Surface and Volume Properties
Accessible surface: 526.47	Positive charged surface: 331.698	Negative charged surface: 194.772	Volume: 280
Hydrophobic surface: 383.072	Hydrophilic surface: 143.398

Pharmacophoric Properties
Hydrogen bond donors: 2	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.