MMsINC Database Search


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MMsINC code: MMs03411308

Type: Neutral
Formula: C₁₅H₁₆N₄O

SMILES:

O=C1N(c2cc(cnc2N(c2ncccc12)CC)C)C

InChI:

InChI=1/C15H16N4O/c1-4-19-13-11(6-5-7-16-13)15(20)18(3)12-8-10(2)9-17-14(12)19/h5-9H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.487 kcal/mol

Physical Properties
Molecular Weight: 268.32 g/mol	logS: -1.94857	SlogP: 2.53302	Reactive groups: 0

Topological Properties
Globularity: 0.348804	Sterimol/B1: 2.15763	Sterimol/B2: 2.76989	Sterimol/B3: 6.04591
Sterimol/B4: 6.50399	Sterimol/L: 12.6653

Surface and Volume Properties
Accessible surface: 484.164	Positive charged surface: 347.74	Negative charged surface: 136.424	Volume: 259.375
Hydrophobic surface: 406.612	Hydrophilic surface: 77.552

Pharmacophoric Properties
Hydrogen bond donors: 0	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.