MMsINC Database Search


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MMsINC code: MMs02612725

Type: Neutral
Formula: C₁₄H₁₂N₄O

SMILES:

O(C)c1ccc(cc1)-c1n[nH]cc1-c1ncncc1

InChI:

InChI=1/C14H12N4O/c1-19-11-4-2-10(3-5-11)14-12(8-17-18-14)13-6-7-15-9-16-13/h2-9H,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.5404 kcal/mol

Physical Properties
Molecular Weight: 252.277 g/mol	logS: -3.56452	SlogP: 2.5423	Reactive groups: 0

Topological Properties
Globularity: 0.0495136	Sterimol/B1: 2.55416	Sterimol/B2: 3.32811	Sterimol/B3: 4.2911
Sterimol/B4: 5.77646	Sterimol/L: 13.1242

Surface and Volume Properties
Accessible surface: 459.016	Positive charged surface: 315.945	Negative charged surface: 143.072	Volume: 239.125
Hydrophobic surface: 311.992	Hydrophilic surface: 147.024

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.