MMsINC Database Search


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MMsINC code: MMs01902535

Type: Neutral
Formula: C₁₆H₁₅N₅

SMILES:

n1c(c2c(nc1N\C(=N/c1ccccc1)\N)cccc2)C

InChI:

InChI=1/C16H15N5/c1-11-13-9-5-6-10-14(13)20-16(18-11)21-15(17)19-12-7-3-2-4-8-12/h2-10H,1H3,(H3,17,18,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.9987 kcal/mol

Physical Properties
Molecular Weight: 277.331 g/mol	logS: -5.11748	SlogP: 2.99652	Reactive groups: 0

Topological Properties
Globularity: 0.0366008	Sterimol/B1: 2.99243	Sterimol/B2: 3.08331	Sterimol/B3: 3.33669
Sterimol/B4: 7.31067	Sterimol/L: 14.7149

Surface and Volume Properties
Accessible surface: 515.031	Positive charged surface: 317.244	Negative charged surface: 192.567	Volume: 270.875
Hydrophobic surface: 400.951	Hydrophilic surface: 114.08

Pharmacophoric Properties
Hydrogen bond donors: 2	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.