MMsINC Database Search


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MMsINC code: MMs02392234

Type: Neutral
Formula: C₁₅H₁₆N₄

SMILES:

[nH]1cc(c2c1N=C(N(C2=N)c1ccc(cc1)C)C)C

InChI:

InChI=1/C15H16N4/c1-9-4-6-12(7-5-9)19-11(3)18-15-13(14(19)16)10(2)8-17-15/h4-8,16-17H,1-3H3/b16-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.9366 kcal/mol

Physical Properties
Molecular Weight: 252.321 g/mol	logS: -3.50631	SlogP: 3.52701	Reactive groups: 0

Topological Properties
Globularity: 0.0944263	Sterimol/B1: 3.344	Sterimol/B2: 3.36093	Sterimol/B3: 4.11822
Sterimol/B4: 6.28199	Sterimol/L: 14.4708

Surface and Volume Properties
Accessible surface: 482.929	Positive charged surface: 296.135	Negative charged surface: 186.794	Volume: 255.625
Hydrophobic surface: 377.024	Hydrophilic surface: 105.905

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.