MMsINC Database Search


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MMsINC code: MMs03134592

Type: Neutral
Formula: C₁₆H₁₅N₃O

SMILES:

O=C(NCc1ncccc1)Cn1c2c(cccc2)cc1

InChI:

InChI=1/C16H15N3O/c20-16(18-11-14-6-3-4-9-17-14)12-19-10-8-13-5-1-2-7-15(13)19/h1-10H,11-12H2,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.6002 kcal/mol

Physical Properties
Molecular Weight: 265.316 g/mol	logS: -2.40404	SlogP: 2.8855	Reactive groups: 0

Topological Properties
Globularity: 0.0347444	Sterimol/B1: 3.04184	Sterimol/B2: 3.10055	Sterimol/B3: 3.46183
Sterimol/B4: 6.32322	Sterimol/L: 16.5583

Surface and Volume Properties
Accessible surface: 526.788	Positive charged surface: 322.867	Negative charged surface: 198.078	Volume: 264.5
Hydrophobic surface: 453.684	Hydrophilic surface: 73.104

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.