MMsINC Database Search


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MMsINC code: MMs00832820

Type: Neutral
Formula: C₁₇H₁₃N₅

SMILES:

n1cnc2n(ncc2c1Nc1ccccc1)-c1ccccc1

InChI:

InChI=1/C17H13N5/c1-3-7-13(8-4-1)21-16-15-11-20-22(17(15)19-12-18-16)14-9-5-2-6-10-14/h1-12H,(H,18,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.4374 kcal/mol

Physical Properties
Molecular Weight: 287.326 g/mol	logS: -4.98441	SlogP: 3.5591	Reactive groups: 0

Topological Properties
Globularity: 0.0136309	Sterimol/B1: 2.69488	Sterimol/B2: 2.8274	Sterimol/B3: 3.53384
Sterimol/B4: 5.05893	Sterimol/L: 17.3441

Surface and Volume Properties
Accessible surface: 521.763	Positive charged surface: 315.108	Negative charged surface: 201.914	Volume: 276
Hydrophobic surface: 448.432	Hydrophilic surface: 73.331

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.