MMsINC Database Search


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MMsINC code: MMs00866531

Type: Neutral
Formula: C₁₈H₁₅N₅

SMILES:

n1cnc2n(ncc2c1Nc1ccccc1C)-c1ccccc1

InChI:

InChI=1/C18H15N5/c1-13-7-5-6-10-16(13)22-17-15-11-21-23(18(15)20-12-19-17)14-8-3-2-4-9-14/h2-12H,1H3,(H,19,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.135 kcal/mol

Physical Properties
Molecular Weight: 301.353 g/mol	logS: -5.14488	SlogP: 3.86752	Reactive groups: 0

Topological Properties
Globularity: 0.0128769	Sterimol/B1: 1.97083	Sterimol/B2: 2.49664	Sterimol/B3: 3.03627
Sterimol/B4: 6.79933	Sterimol/L: 17.2899

Surface and Volume Properties
Accessible surface: 546.611	Positive charged surface: 336.335	Negative charged surface: 204.987	Volume: 293.625
Hydrophobic surface: 482.396	Hydrophilic surface: 64.215

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.