MMsINC Database Search


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MMsINC code: MMs01735040

Type: Neutral
Formula: C₁₈H₁₅N₅

SMILES:

n1cnc2n(ncc2c1NCc1ccccc1)-c1ccccc1

InChI:

InChI=1/C18H15N5/c1-3-7-14(8-4-1)11-19-17-16-12-22-23(18(16)21-13-20-17)15-9-5-2-6-10-15/h1-10,12-13H,11H2,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.9493 kcal/mol

Physical Properties
Molecular Weight: 301.353 g/mol	logS: -4.92845	SlogP: 3.694	Reactive groups: 0

Topological Properties
Globularity: 0.0381525	Sterimol/B1: 2.96585	Sterimol/B2: 3.5213	Sterimol/B3: 3.89788
Sterimol/B4: 5.97573	Sterimol/L: 18.4722

Surface and Volume Properties
Accessible surface: 565.767	Positive charged surface: 348.496	Negative charged surface: 211.588	Volume: 294.875
Hydrophobic surface: 484.62	Hydrophilic surface: 81.147

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.