MMsINC Database Search


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MMsINC code: MMs00616629

Type: Neutral
Formula: C₁₉H₁₇N₅

SMILES:

n1cnc2n(ncc2c1Nc1ccc(cc1)C)Cc1ccccc1

InChI:

InChI=1/C19H17N5/c1-14-7-9-16(10-8-14)23-18-17-11-22-24(19(17)21-13-20-18)12-15-5-3-2-4-6-15/h2-11,13H,12H2,1H3,(H,20,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.8607 kcal/mol

Physical Properties
Molecular Weight: 315.38 g/mol	logS: -5.40237	SlogP: 4.19302	Reactive groups: 0

Topological Properties
Globularity: 0.0688009	Sterimol/B1: 3.49638	Sterimol/B2: 3.71765	Sterimol/B3: 4.25013
Sterimol/B4: 5.37936	Sterimol/L: 17.6613

Surface and Volume Properties
Accessible surface: 576.646	Positive charged surface: 379.682	Negative charged surface: 191.377	Volume: 312
Hydrophobic surface: 494.084	Hydrophilic surface: 82.562

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.