MMsINC Database Search


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MMsINC code: MMs02297825

Type: Neutral
Formula: C₁₅H₁₄N₄O

SMILES:

O=C1N(N)C(=Nc2c1cccc2)Nc1ccc(cc1)C

InChI:

InChI=1/C15H14N4O/c1-10-6-8-11(9-7-10)17-15-18-13-5-3-2-4-12(13)14(20)19(15)16/h2-9H,16H2,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.3514 kcal/mol

Physical Properties
Molecular Weight: 266.304 g/mol	logS: -4.31038	SlogP: 2.42412	Reactive groups: 0

Topological Properties
Globularity: 0.0252776	Sterimol/B1: 2.71672	Sterimol/B2: 2.77214	Sterimol/B3: 3.98175
Sterimol/B4: 6.68983	Sterimol/L: 14.164

Surface and Volume Properties
Accessible surface: 486.048	Positive charged surface: 287.961	Negative charged surface: 198.087	Volume: 252.5
Hydrophobic surface: 369.418	Hydrophilic surface: 116.63

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.