MMsINC Database Search


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MMsINC code: MMs02901937

Type: Neutral
Formula: C₁₃H₁₄N₄

SMILES:

n1c2c3c(nccc3)ccc2n(C)c1N(C)C

InChI:

InChI=1/C13H14N4/c1-16(2)13-15-12-9-5-4-8-14-10(9)6-7-11(12)17(13)3/h4-8H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.3515 kcal/mol

Physical Properties
Molecular Weight: 226.283 g/mol	logS: -2.81628	SlogP: 2.5467	Reactive groups: 0

Topological Properties
Globularity: 0.0717158	Sterimol/B1: 2.39763	Sterimol/B2: 3.57304	Sterimol/B3: 3.57783
Sterimol/B4: 6.76003	Sterimol/L: 12.9696

Surface and Volume Properties
Accessible surface: 447.716	Positive charged surface: 351.162	Negative charged surface: 91.6261	Volume: 230
Hydrophobic surface: 412.83	Hydrophilic surface: 34.886

Pharmacophoric Properties
Hydrogen bond donors: 0	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.