MMsINC Database Search


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MMsINC code: MMs03212694

Type: Neutral
Formula: C₁₄H₁₃N₃

SMILES:

n1c2cc(NC)ccc2cc2c1cc(N)cc2

InChI:

InChI=1/C14H13N3/c1-16-12-5-3-10-6-9-2-4-11(15)7-13(9)17-14(10)8-12/h2-8,16H,15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.0167 kcal/mol

Physical Properties
Molecular Weight: 223.279 g/mol	logS: -3.33744	SlogP: 3.0119	Reactive groups: 0

Topological Properties
Globularity: 0.00383746	Sterimol/B1: 2.37469	Sterimol/B2: 2.37531	Sterimol/B3: 3.42621
Sterimol/B4: 4.63101	Sterimol/L: 15.2746

Surface and Volume Properties
Accessible surface: 455.155	Positive charged surface: 300.007	Negative charged surface: 142.069	Volume: 223.25
Hydrophobic surface: 342.73	Hydrophilic surface: 112.425

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.