MMsINC Database Search


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MMsINC code: MMs03217797

Type: Neutral
Formula: C₁₈H₁₅N₅

SMILES:

n1cnc2n(cnc2c1N)C(c1ccccc1)c1ccccc1

InChI:

InChI=1/C18H15N5/c19-17-15-18(21-11-20-17)23(12-22-15)16(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-12,16H,(H2,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.0756 kcal/mol

Physical Properties
Molecular Weight: 301.353 g/mol	logS: -4.93389	SlogP: 3.1417	Reactive groups: 0

Topological Properties
Globularity: 0.196444	Sterimol/B1: 2.41987	Sterimol/B2: 4.00644	Sterimol/B3: 4.43654
Sterimol/B4: 9.23756	Sterimol/L: 13.2677

Surface and Volume Properties
Accessible surface: 531.229	Positive charged surface: 336.889	Negative charged surface: 194.34	Volume: 289.125
Hydrophobic surface: 373.967	Hydrophilic surface: 157.262

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.