MMsINC Database Search


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MMsINC code: MMs01800998

Type: Neutral
Formula: C₁₈H₁₇N₅

SMILES:

n12nc3nc(cc(c3c1N=C(C=C2Nc1ccccc1)C)C)C

InChI:

InChI=1/C18H17N5/c1-11-9-12(2)19-17-16(11)18-20-13(3)10-15(23(18)22-17)21-14-7-5-4-6-8-14/h4-10,21H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.012 kcal/mol

Physical Properties
Molecular Weight: 303.369 g/mol	logS: -5.46907	SlogP: 4.06464	Reactive groups: 0

Topological Properties
Globularity: 0.0846789	Sterimol/B1: 3.45685	Sterimol/B2: 3.78049	Sterimol/B3: 5.30426
Sterimol/B4: 7.02236	Sterimol/L: 13.6475

Surface and Volume Properties
Accessible surface: 562.801	Positive charged surface: 342.528	Negative charged surface: 215.017	Volume: 298.875
Hydrophobic surface: 495.737	Hydrophilic surface: 67.064

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.