MMsINC Database Search


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MMsINC code: MMs02792430

Type: Neutral
Formula: C₁₄H₁₁N₃O₂

SMILES:

O=C(NN)c1ccc(cc1)-c1cc(N=C=O)ccc1

InChI:

InChI=1/C14H11N3O2/c15-17-14(19)11-6-4-10(5-7-11)12-2-1-3-13(8-12)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)=102.205 kcal/mol

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

Topological Properties
Globularity: 0.00119371	Sterimol/B1: 2.10236	Sterimol/B2: 2.17161	Sterimol/B3: 2.4868
Sterimol/B4: 5.6309	Sterimol/L: 16.7638

Surface and Volume Properties
Accessible surface: 466.1	Positive charged surface: 233.561	Negative charged surface: 221.468	Volume: 236.875
Hydrophobic surface: 250.032	Hydrophilic surface: 216.068

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.