MMsINC Database Search


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MMsINC code: MMs02820155

Type: Neutral
Formula: C₁₄H₁₉N₅

SMILES:

n1c(C)c(CCCNc2ccccc2)c(nc1N)N

InChI:

InChI=1/C14H19N5/c1-10-12(13(15)19-14(16)18-10)8-5-9-17-11-6-3-2-4-7-11/h2-4,6-7,17H,5,8-9H2,1H3,(H4,15,16,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.9475 kcal/mol

Physical Properties
Molecular Weight: 257.341 g/mol	logS: -2.78349	SlogP: 1.99409	Reactive groups: 0

Topological Properties
Globularity: 0.0745642	Sterimol/B1: 2.17382	Sterimol/B2: 3.29847	Sterimol/B3: 4.30626
Sterimol/B4: 7.06322	Sterimol/L: 17.1605

Surface and Volume Properties
Accessible surface: 517.555	Positive charged surface: 353.864	Negative charged surface: 163.691	Volume: 261.625
Hydrophobic surface: 330.555	Hydrophilic surface: 187

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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.