MMsINC Database Search


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MMsINC code: MMs02814431

Type: Neutral
Formula: C₁₇H₁₅N₃

SMILES:

n1c2cc(C)c(cc2nc2n(c3c(c12)cccc3)C)C

InChI:

InChI=1/C17H15N3/c1-10-8-13-14(9-11(10)2)19-17-16(18-13)12-6-4-5-7-15(12)20(17)3/h4-9H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.0578 kcal/mol

Physical Properties
Molecular Weight: 261.328 g/mol	logS: -5.34093	SlogP: 4.25074	Reactive groups: 0

Topological Properties
Globularity: 0.00939376	Sterimol/B1: 2.10238	Sterimol/B2: 2.51195	Sterimol/B3: 2.88612
Sterimol/B4: 6.46534	Sterimol/L: 15.0847

Surface and Volume Properties
Accessible surface: 499.167	Positive charged surface: 312.642	Negative charged surface: 180.438	Volume: 260.875
Hydrophobic surface: 457.216	Hydrophilic surface: 41.951

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.