MMsINC Database Search


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MMsINC code: MMs03331174

Type: Neutral
Formula: C₁₄H₁₄N₄

SMILES:

[nH]1c2c(nc1Cc1ccc(N)cc1N)cccc2

InChI:

InChI=1/C14H14N4/c15-10-6-5-9(11(16)8-10)7-14-17-12-3-1-2-4-13(12)18-14/h1-6,8H,7,15-16H2,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.34 kcal/mol

Physical Properties
Molecular Weight: 238.294 g/mol	logS: -2.88109	SlogP: 2.31807	Reactive groups: 0

Topological Properties
Globularity: 0.143205	Sterimol/B1: 2.64169	Sterimol/B2: 3.98744	Sterimol/B3: 4.16792
Sterimol/B4: 4.90487	Sterimol/L: 14.1296

Surface and Volume Properties
Accessible surface: 473.291	Positive charged surface: 308.815	Negative charged surface: 164.475	Volume: 236.5
Hydrophobic surface: 332.399	Hydrophilic surface: 140.892

Pharmacophoric Properties
Hydrogen bond donors: 4	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.