MMsINC Database Search


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MMsINC code: MMs00090537

Type: Neutral
Formula: C₁₄H₁₂N₄O

SMILES:

O=C(Nc1cc2nc([nH]c2cc1)-c1cccnc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.4469 kcal/mol

Physical Properties
Molecular Weight: 252.277 g/mol	logS: -3.44155	SlogP: 2.5833	Reactive groups: 0

Topological Properties
Globularity: 0.00698948	Sterimol/B1: 2.54964	Sterimol/B2: 2.57067	Sterimol/B3: 2.78828
Sterimol/B4: 6.37224	Sterimol/L: 16.4609

Surface and Volume Properties
Accessible surface: 477.973	Positive charged surface: 310.705	Negative charged surface: 167.268	Volume: 238.875
Hydrophobic surface: 375.707	Hydrophilic surface: 102.266

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.