MMsINC Database Search


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MMsINC code: MMs03470549

Type: Neutral
Formula: C₁₅H₁₃N₅

SMILES:

n1c(N)c2cc3-c4c(CCc3nc2nc1N)cccc4

InChI:

InChI=1/C15H13N5/c16-13-11-7-10-9-4-2-1-3-8(9)5-6-12(10)18-14(11)20-15(17)19-13/h1-4,7H,5-6H2,(H4,16,17,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.8504 kcal/mol

Physical Properties
Molecular Weight: 263.304 g/mol	logS: -5.2663	SlogP: 1.95474	Reactive groups: 0

Topological Properties
Globularity: 0.0157911	Sterimol/B1: 2.8994	Sterimol/B2: 3.01433	Sterimol/B3: 3.53855
Sterimol/B4: 5.96735	Sterimol/L: 14.8166

Surface and Volume Properties
Accessible surface: 470.356	Positive charged surface: 293.971	Negative charged surface: 162.513	Volume: 246.625
Hydrophobic surface: 267.081	Hydrophilic surface: 203.275

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.