MMsINC Database Search


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MMsINC code: MMs02670523

Type: Neutral
Formula: C₁₄H₁₄N₄

SMILES:

n1ccc(-n2nnc3cc(C)c(cc23)C)cc1C

InChI:

InChI=1/C14H14N4/c1-9-6-13-14(7-10(9)2)18(17-16-13)12-4-5-15-11(3)8-12/h4-8H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.0819 kcal/mol

Physical Properties
Molecular Weight: 238.294 g/mol	logS: -2.87762	SlogP: 2.74076	Reactive groups: 0

Topological Properties
Globularity: 0.0357077	Sterimol/B1: 3.05056	Sterimol/B2: 3.13533	Sterimol/B3: 4.2074
Sterimol/B4: 4.81975	Sterimol/L: 14.5795

Surface and Volume Properties
Accessible surface: 468.491	Positive charged surface: 263.734	Negative charged surface: 204.757	Volume: 237.5
Hydrophobic surface: 395.04	Hydrophilic surface: 73.451

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.