MMsINC Database Search


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MMsINC code: MMs02853104

Type: Neutral
Formula: C₁₅H₁₆N₄

SMILES:

[nH]1cc(c2c1cccc2)CCNc1ccncc1N

InChI:

InChI=1/C15H16N4/c16-13-10-17-7-6-15(13)18-8-5-11-9-19-14-4-2-1-3-12(11)14/h1-4,6-7,9-10,19H,5,8,16H2,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.3109 kcal/mol

Physical Properties
Molecular Weight: 252.321 g/mol	logS: -1.76335	SlogP: 2.79967	Reactive groups: 0

Topological Properties
Globularity: 0.110039	Sterimol/B1: 2.17425	Sterimol/B2: 2.31657	Sterimol/B3: 5.28573
Sterimol/B4: 6.04397	Sterimol/L: 15.1537

Surface and Volume Properties
Accessible surface: 498.875	Positive charged surface: 344.747	Negative charged surface: 149.408	Volume: 253.5
Hydrophobic surface: 368.378	Hydrophilic surface: 130.497

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 1	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.