MMsINC Database Search


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MMsINC code: MMs02877540

Type: Neutral
Formula: C₁₄H₁₃N₃O₂

SMILES:

O=C(NNC(=O)c1ccccc1)c1ccccc1N

InChI:

InChI=1/C14H13N3O2/c15-12-9-5-4-8-11(12)14(19)17-16-13(18)10-6-2-1-3-7-10/h1-9H,15H2,(H,16,18)(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.7252 kcal/mol

Physical Properties
Molecular Weight: 255.277 g/mol	logS: -3.30428	SlogP: 1.3436	Reactive groups: 0

Topological Properties
Globularity: 0.000422732	Sterimol/B1: 2.17479	Sterimol/B2: 2.18699	Sterimol/B3: 3.7577
Sterimol/B4: 4.81274	Sterimol/L: 16.4216

Surface and Volume Properties
Accessible surface: 483.254	Positive charged surface: 259.033	Negative charged surface: 224.222	Volume: 239.25
Hydrophobic surface: 350.48	Hydrophilic surface: 132.774

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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.