MMsINC Database Search


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MMsINC code: MMs00075463

Type: Neutral
Formula: C₁₆H₁₃N₅

SMILES:

n1cnc2n(ncc2c1Nc1c2c(ccc1)cccc2)C

InChI:

InChI=1/C16H13N5/c1-21-16-13(9-19-21)15(17-10-18-16)20-14-8-4-6-11-5-2-3-7-12(11)14/h2-10H,1H3,(H,17,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.1539 kcal/mol

Physical Properties
Molecular Weight: 275.315 g/mol	logS: -5.03843	SlogP: 3.6193	Reactive groups: 0

Topological Properties
Globularity: 0.0180979	Sterimol/B1: 2.69416	Sterimol/B2: 2.83618	Sterimol/B3: 4.42004
Sterimol/B4: 5.4104	Sterimol/L: 15.4252

Surface and Volume Properties
Accessible surface: 496.47	Positive charged surface: 332.213	Negative charged surface: 148.784	Volume: 263.25
Hydrophobic surface: 420.366	Hydrophilic surface: 76.104

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.