MMsINC Database Search


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MMsINC code: MMs01031714

Type: Neutral
Formula: C₁₄H₁₁N₃O

SMILES:

O=C1Nc2cccnc2NC(=C1)c1ccccc1

InChI:

InChI=1/C14H11N3O/c18-13-9-12(10-5-2-1-3-6-10)17-14-11(16-13)7-4-8-15-14/h1-9H,(H,15,17)(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.2381 kcal/mol

Physical Properties
Molecular Weight: 237.262 g/mol	logS: -2.92466	SlogP: 2.4867	Reactive groups: 0

Topological Properties
Globularity: 0.0356319	Sterimol/B1: 2.79222	Sterimol/B2: 2.89093	Sterimol/B3: 3.89456
Sterimol/B4: 5.89467	Sterimol/L: 14.1839

Surface and Volume Properties
Accessible surface: 446.324	Positive charged surface: 263.654	Negative charged surface: 182.67	Volume: 224.75
Hydrophobic surface: 344.351	Hydrophilic surface: 101.973

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.