MMsINC Database Search


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MMsINC code: MMs02110246

Type: Neutral
Formula: C₁₆H₁₅N₃

SMILES:

n1n(c(N)c(c1)-c1ccc(cc1)C)-c1ccccc1

InChI:

InChI=1/C16H15N3/c1-12-7-9-13(10-8-12)15-11-18-19(16(15)17)14-5-3-2-4-6-14/h2-11H,17H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.1614 kcal/mol

Physical Properties
Molecular Weight: 249.317 g/mol	logS: -4.47123	SlogP: 3.42992	Reactive groups: 0

Topological Properties
Globularity: 0.044295	Sterimol/B1: 3.06521	Sterimol/B2: 3.06656	Sterimol/B3: 3.1253
Sterimol/B4: 5.19662	Sterimol/L: 16.2194

Surface and Volume Properties
Accessible surface: 491.817	Positive charged surface: 282.032	Negative charged surface: 209.785	Volume: 257.5
Hydrophobic surface: 442.648	Hydrophilic surface: 49.169

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.