MMsINC Database Search


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MMsINC code: MMs03233309

Type: Neutral
Formula: C₁₅H₁₃N₅

SMILES:

[nH]1c2c(nc1C(n1nnc3c1cccc3)C)cccc2

InChI:

InChI=1/C15H13N5/c1-10(15-16-11-6-2-3-7-12(11)17-15)20-14-9-5-4-8-13(14)18-19-20/h2-10H,1H3,(H,16,17)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.8428 kcal/mol

Physical Properties
Molecular Weight: 263.304 g/mol	logS: -3.3973	SlogP: 3.0124	Reactive groups: 0

Topological Properties
Globularity: 0.117779	Sterimol/B1: 1.969	Sterimol/B2: 2.64428	Sterimol/B3: 4.88971
Sterimol/B4: 6.78722	Sterimol/L: 14.8547

Surface and Volume Properties
Accessible surface: 495.117	Positive charged surface: 259.874	Negative charged surface: 235.243	Volume: 253.625
Hydrophobic surface: 386.079	Hydrophilic surface: 109.038

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.