MMsINC Database Search


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MMsINC code: MMs03200345

Type: Neutral
Formula: C₁₅H₁₆N₄O

SMILES:

O(Cc1ccccc1)c1ccccc1\C=N\N=C(N)N

InChI:

InChI=1/C15H16N4O/c16-15(17)19-18-10-13-8-4-5-9-14(13)20-11-12-6-2-1-3-7-12/h1-10H,11H2,(H4,16,17,19)/b18-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.7884 kcal/mol

Physical Properties
Molecular Weight: 268.32 g/mol	logS: -3.7365	SlogP: 2.1393	Reactive groups: 0

Topological Properties
Globularity: 0.0787659	Sterimol/B1: 2.29347	Sterimol/B2: 3.6171	Sterimol/B3: 3.6193
Sterimol/B4: 8.00429	Sterimol/L: 14.0376

Surface and Volume Properties
Accessible surface: 500.838	Positive charged surface: 330.12	Negative charged surface: 170.717	Volume: 268
Hydrophobic surface: 360.101	Hydrophilic surface: 140.737

Pharmacophoric Properties
Hydrogen bond donors: 2	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.