MMsINC Database Search


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MMsINC code: MMs03233163

Type: Neutral
Formula: C₁₅H₁₆N₄O

SMILES:

O(CC)c1ccc(NCc2nc3n(c2)C=CC=N3)cc1

InChI:

InChI=1/C15H16N4O/c1-2-20-14-6-4-12(5-7-14)17-10-13-11-19-9-3-8-16-15(19)18-13/h3-9,11,17H,2,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.2109 kcal/mol

Physical Properties
Molecular Weight: 268.32 g/mol	logS: -3.15797	SlogP: 3.3469	Reactive groups: 0

Topological Properties
Globularity: 0.0299297	Sterimol/B1: 2.70281	Sterimol/B2: 3.48081	Sterimol/B3: 3.57075
Sterimol/B4: 4.53806	Sterimol/L: 18.7597

Surface and Volume Properties
Accessible surface: 535.616	Positive charged surface: 349.176	Negative charged surface: 186.44	Volume: 264.375
Hydrophobic surface: 389.356	Hydrophilic surface: 146.26

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.