MMsINC Database Search


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MMsINC code: MMs00833712

Type: Neutral
Formula: C₁₉H₂₁N₅

SMILES:

n12ncnc1NC(CC2c1ccc(N(C)C)cc1)c1ccccc1

InChI:

InChI=1/C19H21N5/c1-23(2)16-10-8-15(9-11-16)18-12-17(14-6-4-3-5-7-14)22-19-20-13-21-24(18)19/h3-11,13,17-18H,12H2,1-2H3,(H,20,21,22)/t17-,18+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.2062 kcal/mol

Physical Properties
Molecular Weight: 319.412 g/mol	logS: -4.08941	SlogP: 3.6814	Reactive groups: 0

Topological Properties
Globularity: 0.12089	Sterimol/B1: 3.33288	Sterimol/B2: 3.393	Sterimol/B3: 4.80916
Sterimol/B4: 7.79189	Sterimol/L: 16.1903

Surface and Volume Properties
Accessible surface: 579.614	Positive charged surface: 415.689	Negative charged surface: 163.925	Volume: 322.125
Hydrophobic surface: 482.38	Hydrophilic surface: 97.234

Pharmacophoric Properties
Hydrogen bond donors: 1	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.