MMsINC Database Search


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MMsINC code: MMs00921106

Type: Neutral
Formula: C₁₅H₁₅N₅

SMILES:

n1cnc2n(ncc2c1NCC=C)-c1cc(ccc1)C

InChI:

InChI=1/C15H15N5/c1-3-7-16-14-13-9-19-20(15(13)18-10-17-14)12-6-4-5-11(2)8-12/h3-6,8-10H,1,7H2,2H3,(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.0542 kcal/mol

Physical Properties
Molecular Weight: 265.32 g/mol	logS: -4.1307	SlogP: 2.72182	Reactive groups: 0

Topological Properties
Globularity: 0.0245656	Sterimol/B1: 2.47308	Sterimol/B2: 2.56819	Sterimol/B3: 3.44514
Sterimol/B4: 6.41572	Sterimol/L: 17.3278

Surface and Volume Properties
Accessible surface: 523.423	Positive charged surface: 340.397	Negative charged surface: 177.491	Volume: 264.625
Hydrophobic surface: 384.914	Hydrophilic surface: 138.509

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.