MMsINC Database Search


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MMsINC code: MMs00269486

Type: Neutral
Formula: C₁₄H₁₃N₅

SMILES:

n12ncnc1N=C(C=C2N1CCc2c1cccc2)C

InChI:

InChI=1/C14H13N5/c1-10-8-13(19-14(17-10)15-9-16-19)18-7-6-11-4-2-3-5-12(11)18/h2-5,8-9H,6-7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.476 kcal/mol

Physical Properties
Molecular Weight: 251.293 g/mol	logS: -3.62392	SlogP: 2.24517	Reactive groups: 0

Topological Properties
Globularity: 0.170638	Sterimol/B1: 2.56007	Sterimol/B2: 3.12346	Sterimol/B3: 4.82768
Sterimol/B4: 6.78842	Sterimol/L: 13.1475

Surface and Volume Properties
Accessible surface: 461.877	Positive charged surface: 308.839	Negative charged surface: 153.038	Volume: 242.875
Hydrophobic surface: 353.704	Hydrophilic surface: 108.173

Pharmacophoric Properties
Hydrogen bond donors: 0	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.