MMsINC Database Search


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MMsINC code: MMs02847728

Type: Neutral
Formula: C₁₄H₁₃N₃

SMILES:

n1(c2c(cc(cc2)\C=N\N)c2c1cccc2)C

InChI:

InChI=1/C14H13N3/c1-17-13-5-3-2-4-11(13)12-8-10(9-16-15)6-7-14(12)17/h2-9H,15H2,1H3/b16-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.0054 kcal/mol

Physical Properties
Molecular Weight: 223.279 g/mol	logS: -3.60227	SlogP: 2.9833	Reactive groups: 0

Topological Properties
Globularity: 0.00477681	Sterimol/B1: 2.10496	Sterimol/B2: 2.15994	Sterimol/B3: 2.51269
Sterimol/B4: 7.61012	Sterimol/L: 14.8125

Surface and Volume Properties
Accessible surface: 447.946	Positive charged surface: 281.042	Negative charged surface: 155.783	Volume: 228
Hydrophobic surface: 344.736	Hydrophilic surface: 103.21

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.