MMsINC Database Search


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MMsINC code: MMs00101437

Type: Neutral
Formula: C₁₄H₁₃N₃

SMILES:

n1n(c(cc1C)C)-c1c2ncccc2ccc1

InChI:

InChI=1/C14H13N3/c1-10-9-11(2)17(16-10)13-7-3-5-12-6-4-8-15-14(12)13/h3-9H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.1616 kcal/mol

Physical Properties
Molecular Weight: 223.279 g/mol	logS: -2.75411	SlogP: 3.03734	Reactive groups: 0

Topological Properties
Globularity: 0.0821683	Sterimol/B1: 2.4198	Sterimol/B2: 3.02125	Sterimol/B3: 4.08969
Sterimol/B4: 6.6295	Sterimol/L: 12.607

Surface and Volume Properties
Accessible surface: 447.798	Positive charged surface: 277.945	Negative charged surface: 164.884	Volume: 226.875
Hydrophobic surface: 421.215	Hydrophilic surface: 26.583

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.