MMsINC Database Search


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MMsINC code: MMs01295793

Type: Neutral
Formula: C₁₄H₁₃N₃

SMILES:

n1n(-c2cc3c(cc2)cccc3)c(N)cc1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.6954 kcal/mol

Physical Properties
Molecular Weight: 223.279 g/mol	logS: -3.7622	SlogP: 2.91612	Reactive groups: 0

Topological Properties
Globularity: 0.0262973	Sterimol/B1: 2.50489	Sterimol/B2: 2.51005	Sterimol/B3: 3.1518
Sterimol/B4: 6.04584	Sterimol/L: 14.3409

Surface and Volume Properties
Accessible surface: 445.544	Positive charged surface: 244.863	Negative charged surface: 190.423	Volume: 224.625
Hydrophobic surface: 385.513	Hydrophilic surface: 60.031

Pharmacophoric Properties
Hydrogen bond donors: 1	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.