MMsINC Database Search


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MMsINC code: MMs02818456

Type: Neutral
Formula: C₁₅H₁₁N₃

SMILES:

n1cc(\N=C\c2ccncc2)cc2c1cccc2

InChI:

InChI=1/C15H11N3/c1-2-4-15-13(3-1)9-14(11-18-15)17-10-12-5-7-16-8-6-12/h1-11H/b17-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.3712 kcal/mol

Physical Properties
Molecular Weight: 233.274 g/mol	logS: -2.64002	SlogP: 3.3804	Reactive groups: 0

Topological Properties
Globularity: 0.0211456	Sterimol/B1: 2.28843	Sterimol/B2: 2.91879	Sterimol/B3: 3.21475
Sterimol/B4: 4.69594	Sterimol/L: 15.6484

Surface and Volume Properties
Accessible surface: 469.779	Positive charged surface: 303.925	Negative charged surface: 160.319	Volume: 234.75
Hydrophobic surface: 416.625	Hydrophilic surface: 53.154

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.