MMsINC Database Search


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MMsINC code: MMs03204147

Type: Neutral
Formula: C₁₈H₁₇N₅

SMILES:

n1c2c3nc(n(c3ccc2ncc1C)C)NCc1ccccc1

InChI:

InChI=1/C18H17N5/c1-12-10-19-14-8-9-15-17(16(14)21-12)22-18(23(15)2)20-11-13-6-4-3-5-7-13/h3-10H,11H2,1-2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.6582 kcal/mol

Physical Properties
Molecular Weight: 303.369 g/mol	logS: -3.47728	SlogP: 4.06262	Reactive groups: 0

Topological Properties
Globularity: 0.042044	Sterimol/B1: 2.01969	Sterimol/B2: 3.6168	Sterimol/B3: 3.61806
Sterimol/B4: 8.75574	Sterimol/L: 17.2762

Surface and Volume Properties
Accessible surface: 575.395	Positive charged surface: 390.51	Negative charged surface: 184.885	Volume: 304.75
Hydrophobic surface: 495.921	Hydrophilic surface: 79.474

Pharmacophoric Properties
Hydrogen bond donors: 1	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.