MMsINC Database Search


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MMsINC code: MMs00612420

Type: Neutral
Formula: C₁₄H₁₄N₄

SMILES:

n1ccc(cc1)CNc1cc2ncn(c2cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.9979 kcal/mol

Physical Properties
Molecular Weight: 238.294 g/mol	logS: -2.00481	SlogP: 3.206	Reactive groups: 0

Topological Properties
Globularity: 0.0536248	Sterimol/B1: 2.73971	Sterimol/B2: 3.62229	Sterimol/B3: 3.62272
Sterimol/B4: 4.83849	Sterimol/L: 15.7143

Surface and Volume Properties
Accessible surface: 479.464	Positive charged surface: 359.106	Negative charged surface: 120.357	Volume: 240.5
Hydrophobic surface: 416.085	Hydrophilic surface: 63.379

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.