MMsINC Database Search


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MMsINC code: MMs00612419

Type: Neutral
Formula: C₁₄H₁₄N₄

SMILES:

n1ccccc1CNc1cc2ncn(c2cc1)C

InChI:

InChI=1/C14H14N4/c1-18-10-17-13-8-11(5-6-14(13)18)16-9-12-4-2-3-7-15-12/h2-8,10,16H,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.1973 kcal/mol

Physical Properties
Molecular Weight: 238.294 g/mol	logS: -2.15773	SlogP: 3.206	Reactive groups: 0

Topological Properties
Globularity: 0.0416237	Sterimol/B1: 2.75399	Sterimol/B2: 3.51266	Sterimol/B3: 3.6467
Sterimol/B4: 4.80635	Sterimol/L: 16.3534

Surface and Volume Properties
Accessible surface: 483.293	Positive charged surface: 345.351	Negative charged surface: 137.941	Volume: 240
Hydrophobic surface: 423.237	Hydrophilic surface: 60.056

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.