MMsINC Database Search


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MMsINC code: MMs01058400

Type: Neutral
Formula: C₁₆H₁₇N₅

SMILES:

n1cnc2n3CCCCc3nc2c1Nc1ccc(cc1)C

InChI:

InChI=1/C16H17N5/c1-11-5-7-12(8-6-11)19-15-14-16(18-10-17-15)21-9-3-2-4-13(21)20-14/h5-8,10H,2-4,9H2,1H3,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.6678 kcal/mol

Physical Properties
Molecular Weight: 279.347 g/mol	logS: -4.19068	SlogP: 3.48099	Reactive groups: 0

Topological Properties
Globularity: 0.0231604	Sterimol/B1: 2.95592	Sterimol/B2: 3.04152	Sterimol/B3: 4.08507
Sterimol/B4: 4.74897	Sterimol/L: 16.7985

Surface and Volume Properties
Accessible surface: 527.55	Positive charged surface: 391.446	Negative charged surface: 136.103	Volume: 274.375
Hydrophobic surface: 435.38	Hydrophilic surface: 92.17

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.