MMsINC Database Search


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MMsINC code: MMs01062961

Type: Neutral
Formula: C₁₈H₁₉N₅O₂

SMILES:

O=C1Nc2cc(ccc2NC1)C(=O)N1CCN(CC1)c1ncccc1

InChI:

InChI=1/C18H19N5O2/c24-17-12-20-14-5-4-13(11-15(14)21-17)18(25)23-9-7-22(8-10-23)16-3-1-2-6-19-16/h1-6,11,20H,7-10,12H2,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=163.07 kcal/mol

Physical Properties
Molecular Weight: 337.383 g/mol	logS: -2.49612	SlogP: 1.408	Reactive groups: 0

Topological Properties
Globularity: 0.0730281	Sterimol/B1: 3.54788	Sterimol/B2: 3.85102	Sterimol/B3: 4.10208
Sterimol/B4: 5.7267	Sterimol/L: 17.2444

Surface and Volume Properties
Accessible surface: 577.362	Positive charged surface: 412.321	Negative charged surface: 165.041	Volume: 313
Hydrophobic surface: 409.591	Hydrophilic surface: 167.771

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.