MMsINC Database Search


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MMsINC code: MMs02791984

Type: Neutral
Formula: C₁₄H₁₁N₃O₂

SMILES:

O=C(NN)c1cc(ccc1)-c1cc(N=C=O)ccc1

InChI:

InChI=1/C14H11N3O2/c15-17-14(19)12-5-1-3-10(7-12)11-4-2-6-13(8-11)16-9-18/h1-8H,15H2,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.191 kcal/mol

Physical Properties
Molecular Weight: 253.261 g/mol	logS: -3.97362	SlogP: 1.9244	Reactive groups: 1

Topological Properties
Globularity: 0.00123641	Sterimol/B1: 2.12499	Sterimol/B2: 2.14906	Sterimol/B3: 2.55143
Sterimol/B4: 6.85293	Sterimol/L: 16.8822

Surface and Volume Properties
Accessible surface: 467.682	Positive charged surface: 235.311	Negative charged surface: 221.3	Volume: 234.375
Hydrophobic surface: 251.167	Hydrophilic surface: 216.515

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.