MMsINC Database Search


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MMsINC code: MMs03397415

Type: Neutral
Formula: C₁₄H₁₆N₄O

SMILES:

O=C(N\N=C\c1ccc(cc1C)C)c1n[nH]c(c1)C

InChI:

InChI=1/C14H16N4O/c1-9-4-5-12(10(2)6-9)8-15-18-14(19)13-7-11(3)16-17-13/h4-8H,1-3H3,(H,16,17)(H,18,19)/b15-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.4155 kcal/mol

Physical Properties
Molecular Weight: 256.309 g/mol	logS: -3.38834	SlogP: 2.09886	Reactive groups: 0

Topological Properties
Globularity: 0.00646598	Sterimol/B1: 2.32276	Sterimol/B2: 2.51469	Sterimol/B3: 3.65186
Sterimol/B4: 4.66267	Sterimol/L: 17.999

Surface and Volume Properties
Accessible surface: 513.053	Positive charged surface: 328.498	Negative charged surface: 184.555	Volume: 256.375
Hydrophobic surface: 372.331	Hydrophilic surface: 140.722

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.