MMsINC Database Search


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MMsINC code: MMs00075461

Type: Neutral
Formula: C₁₆H₁₃N₅

SMILES:

n1cnc2n(ncc2c1Nc1cc2c(cc1)cccc2)C

InChI:

InChI=1/C16H13N5/c1-21-16-14(9-19-21)15(17-10-18-16)20-13-7-6-11-4-2-3-5-12(11)8-13/h2-10H,1H3,(H,17,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.2557 kcal/mol

Physical Properties
Molecular Weight: 275.315 g/mol	logS: -5.03843	SlogP: 3.6193	Reactive groups: 0

Topological Properties
Globularity: 0.0200626	Sterimol/B1: 2.7633	Sterimol/B2: 2.89894	Sterimol/B3: 3.57641
Sterimol/B4: 5.37572	Sterimol/L: 16.475

Surface and Volume Properties
Accessible surface: 502.06	Positive charged surface: 340.271	Negative charged surface: 146.133	Volume: 264.75
Hydrophobic surface: 417.057	Hydrophilic surface: 85.003

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.