MMsINC Database Search


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MMsINC code: MMs02537478

Type: Neutral
Formula: C₁₄H₁₃N₃O₂

SMILES:

O=C(NCc1ncccc1)\C(=N\O)\c1ccccc1

InChI:

InChI=1/C14H13N3O2/c18-14(16-10-12-8-4-5-9-15-12)13(17-19)11-6-2-1-3-7-11/h1-9,19H,10H2,(H,16,18)/b17-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.747 kcal/mol

Physical Properties
Molecular Weight: 255.277 g/mol	logS: -2.34026	SlogP: 1.8427	Reactive groups: 0

Topological Properties
Globularity: 0.0792126	Sterimol/B1: 2.74954	Sterimol/B2: 2.90375	Sterimol/B3: 4.31851
Sterimol/B4: 7.15644	Sterimol/L: 14.4967

Surface and Volume Properties
Accessible surface: 505.073	Positive charged surface: 297.305	Negative charged surface: 207.768	Volume: 243.75
Hydrophobic surface: 377.018	Hydrophilic surface: 128.055

Pharmacophoric Properties
Hydrogen bond donors: 2	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.