MMsINC Database Search


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MMsINC code: MMs02639274

Type: Neutral
Formula: C₁₈H₁₆N₆O₂

SMILES:

O=C(NCc1cc(ccc1)CNC(=O)c1nccnc1)c1nccnc1

InChI:

InChI=1/C18H16N6O2/c25-17(15-11-19-4-6-21-15)23-9-13-2-1-3-14(8-13)10-24-18(26)16-12-20-5-7-22-16/h1-8,11-12H,9-10H2,(H,23,25)(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.051 kcal/mol

Physical Properties
Molecular Weight: 348.366 g/mol	logS: -0.48622	SlogP: 1.6594	Reactive groups: 0

Topological Properties
Globularity: 0.0810409	Sterimol/B1: 2.097	Sterimol/B2: 2.45295	Sterimol/B3: 5.12697
Sterimol/B4: 9.41377	Sterimol/L: 15.866

Surface and Volume Properties
Accessible surface: 637.381	Positive charged surface: 474.719	Negative charged surface: 162.662	Volume: 324.875
Hydrophobic surface: 467.009	Hydrophilic surface: 170.372

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.