MMsINC Database Search


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MMsINC code: MMs02651721

Type: Neutral
Formula: C₁₄H₁₃N₅

SMILES:

n1cnc(-n2nccc2)cc1Nc1ccc(cc1)C

InChI:

InChI=1/C14H13N5/c1-11-3-5-12(6-4-11)18-13-9-14(16-10-15-13)19-8-2-7-17-19/h2-10H,1H3,(H,15,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.0038 kcal/mol

Physical Properties
Molecular Weight: 251.293 g/mol	logS: -3.15841	SlogP: 2.71432	Reactive groups: 0

Topological Properties
Globularity: 0.013789	Sterimol/B1: 2.61835	Sterimol/B2: 2.69635	Sterimol/B3: 3.91683
Sterimol/B4: 4.5667	Sterimol/L: 16.7765

Surface and Volume Properties
Accessible surface: 490.937	Positive charged surface: 318.129	Negative charged surface: 172.809	Volume: 245.375
Hydrophobic surface: 376.58	Hydrophilic surface: 114.357

Pharmacophoric Properties
Hydrogen bond donors: 1	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.