MMsINC Database Search


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MMsINC code: MMs03848263

Type: Neutral
Formula: C₁₇H₁₄N₄

SMILES:

n1c2c(cccc2)c(-n2nnc3cc(C)c(cc23)C)cc1

InChI:

InChI=1/C17H14N4/c1-11-9-15-17(10-12(11)2)21(20-19-15)16-7-8-18-14-6-4-3-5-13(14)16/h3-10H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.2578 kcal/mol

Physical Properties
Molecular Weight: 274.327 g/mol	logS: -4.41091	SlogP: 3.58554	Reactive groups: 0

Topological Properties
Globularity: 0.0610085	Sterimol/B1: 3.28658	Sterimol/B2: 3.5655	Sterimol/B3: 3.64952
Sterimol/B4: 5.75162	Sterimol/L: 14.6272

Surface and Volume Properties
Accessible surface: 492.175	Positive charged surface: 268.176	Negative charged surface: 219.141	Volume: 268.25
Hydrophobic surface: 419.775	Hydrophilic surface: 72.4

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.