MMsINC Database Search


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MMsINC code: MMs03263262

Type: Neutral
Formula: C₁₄H₁₃N₃

SMILES:

n1c2c(ccc(N)c2)c(c2c1cc(N)cc2)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.0314 kcal/mol

Physical Properties
Molecular Weight: 223.279 g/mol	logS: -3.73578	SlogP: 2.86082	Reactive groups: 0

Topological Properties
Globularity: 0.00527669	Sterimol/B1: 1.969	Sterimol/B2: 2.10496	Sterimol/B3: 2.51176
Sterimol/B4: 6.96127	Sterimol/L: 13.836

Surface and Volume Properties
Accessible surface: 428.245	Positive charged surface: 267.795	Negative charged surface: 149.829	Volume: 220.25
Hydrophobic surface: 281.417	Hydrophilic surface: 146.828

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.