MMsINC Database Search


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MMsINC code: MMs02373190

Type: Neutral
Formula: C₁₈H₁₃N₅

SMILES:

n1c2cc(N)ccc2nc(c1-c1ncccc1)-c1ncccc1

InChI:

InChI=1/C18H13N5/c19-12-7-8-13-16(11-12)23-18(15-6-2-4-10-21-15)17(22-13)14-5-1-3-9-20-14/h1-11H,19H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.696 kcal/mol

Physical Properties
Molecular Weight: 299.337 g/mol	logS: -2.61664	SlogP: 3.336	Reactive groups: 0

Topological Properties
Globularity: 0.0413158	Sterimol/B1: 2.1577	Sterimol/B2: 2.41447	Sterimol/B3: 4.39506
Sterimol/B4: 8.88714	Sterimol/L: 14.4913

Surface and Volume Properties
Accessible surface: 523.064	Positive charged surface: 340.243	Negative charged surface: 182.821	Volume: 287.25
Hydrophobic surface: 404.322	Hydrophilic surface: 118.742

Pharmacophoric Properties
Hydrogen bond donors: 1	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.