MMsINC Database Search


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MMsINC code: MMs02154747

Type: Neutral
Formula: C₁₈H₁₇N₃

SMILES:

n1c(cc(nc1N)-c1ccc(cc1)C)-c1ccc(cc1)C

InChI:

InChI=1/C18H17N3/c1-12-3-7-14(8-4-12)16-11-17(21-18(19)20-16)15-9-5-13(2)6-10-15/h3-11H,1-2H3,(H2,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.233 kcal/mol

Physical Properties
Molecular Weight: 275.355 g/mol	logS: -6.34856	SlogP: 4.00964	Reactive groups: 0

Topological Properties
Globularity: 0.00487413	Sterimol/B1: 2.51227	Sterimol/B2: 2.5149	Sterimol/B3: 2.56199
Sterimol/B4: 8.07055	Sterimol/L: 16.9602

Surface and Volume Properties
Accessible surface: 542.275	Positive charged surface: 315.307	Negative charged surface: 216.347	Volume: 285.625
Hydrophobic surface: 436.116	Hydrophilic surface: 106.159

Pharmacophoric Properties
Hydrogen bond donors: 1	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.