MMsINC Database Search


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MMsINC code: MMs01957094

Type: Neutral
Formula: C₁₇H₁₃N₃O₂

SMILES:

Oc1ccccc1C(=O)N\N=C\c1c2ncccc2ccc1

InChI:

InChI=1/C17H13N3O2/c21-15-9-2-1-8-14(15)17(22)20-19-11-13-6-3-5-12-7-4-10-18-16(12)13/h1-11,21H,(H,20,22)/b19-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.322 kcal/mol

Physical Properties
Molecular Weight: 291.31 g/mol	logS: -3.76474	SlogP: 2.7043	Reactive groups: 0

Topological Properties
Globularity: 0.0011455	Sterimol/B1: 2.14118	Sterimol/B2: 2.1704	Sterimol/B3: 3.39898
Sterimol/B4: 6.55384	Sterimol/L: 16.5911

Surface and Volume Properties
Accessible surface: 530.468	Positive charged surface: 320.538	Negative charged surface: 204.395	Volume: 276.875
Hydrophobic surface: 414.959	Hydrophilic surface: 115.509

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.