MMsINC Database Search


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MMsINC code: MMs00609049

Type: Neutral
Formula: C₁₈H₁₅N₅

SMILES:

n1c(nc2c(cccc2)c1-n1nc(cc1C)C)-c1cccnc1

InChI:

InChI=1/C18H15N5/c1-12-10-13(2)23(22-12)18-15-7-3-4-8-16(15)20-17(21-18)14-6-5-9-19-11-14/h3-11H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.6608 kcal/mol

Physical Properties
Molecular Weight: 301.353 g/mol	logS: -4.65389	SlogP: 3.49434	Reactive groups: 0

Topological Properties
Globularity: 0.0627129	Sterimol/B1: 2.48907	Sterimol/B2: 3.31093	Sterimol/B3: 5.08664
Sterimol/B4: 8.16712	Sterimol/L: 15.2078

Surface and Volume Properties
Accessible surface: 541.735	Positive charged surface: 333.184	Negative charged surface: 197.742	Volume: 294.75
Hydrophobic surface: 483.422	Hydrophilic surface: 58.313

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.