MMsINC Database Search


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MMsINC code: MMs00854771

Type: Neutral
Formula: C₁₈H₁₉N₅

SMILES:

n12nc(nc1NC(CC2c1ccc(cc1)C)c1ccccc1)N

InChI:

InChI=1/C18H19N5/c1-12-7-9-14(10-8-12)16-11-15(13-5-3-2-4-6-13)20-18-21-17(19)22-23(16)18/h2-10,15-16H,11H2,1H3,(H3,19,20,21,22)/t15-,16+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.6228 kcal/mol

Physical Properties
Molecular Weight: 305.385 g/mol	logS: -4.95854	SlogP: 3.50602	Reactive groups: 0

Topological Properties
Globularity: 0.129767	Sterimol/B1: 2.24599	Sterimol/B2: 3.3681	Sterimol/B3: 4.78025
Sterimol/B4: 9.32829	Sterimol/L: 15.379

Surface and Volume Properties
Accessible surface: 567.004	Positive charged surface: 357.896	Negative charged surface: 209.108	Volume: 304
Hydrophobic surface: 422.174	Hydrophilic surface: 144.83

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.