MMsINC Database Search


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MMsINC code: MMs01024598

Type: Neutral
Formula: C₁₆H₁₅N₅

SMILES:

n1cnc(Nc2ccncc2)cc1Nc1ccc(cc1)C

InChI:

InChI=1/C16H15N5/c1-12-2-4-13(5-3-12)20-15-10-16(19-11-18-15)21-14-6-8-17-9-7-14/h2-11H,1H3,(H2,17,18,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.6015 kcal/mol

Physical Properties
Molecular Weight: 277.331 g/mol	logS: -3.36668	SlogP: 3.66722	Reactive groups: 0

Topological Properties
Globularity: 0.0218606	Sterimol/B1: 2.82035	Sterimol/B2: 2.90375	Sterimol/B3: 3.13396
Sterimol/B4: 4.95966	Sterimol/L: 17.7488

Surface and Volume Properties
Accessible surface: 534.387	Positive charged surface: 377.538	Negative charged surface: 156.848	Volume: 272.375
Hydrophobic surface: 431.309	Hydrophilic surface: 103.078

Pharmacophoric Properties
Hydrogen bond donors: 2	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.