MMsINC Database Search


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MMsINC code: MMs03417092

Type: Neutral
Formula: C₁₈H₁₆N₆O

SMILES:

O=C1N(c2ccc(nc2N(c2ncccc12)C1CC1)C1C=NN=C1)C

InChI:

InChI=1/C18H16N6O/c1-23-15-7-6-14(11-9-20-21-10-11)22-17(15)24(12-4-5-12)16-13(18(23)25)3-2-8-19-16/h2-3,6-12H,4-5H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.925 kcal/mol

Physical Properties
Molecular Weight: 332.367 g/mol	logS: -2.59118	SlogP: 2.5209	Reactive groups: 0

Topological Properties
Globularity: 0.280478	Sterimol/B1: 2.19562	Sterimol/B2: 4.49591	Sterimol/B3: 5.49802
Sterimol/B4: 8.00285	Sterimol/L: 13.6387

Surface and Volume Properties
Accessible surface: 551.026	Positive charged surface: 369.435	Negative charged surface: 181.591	Volume: 308.125
Hydrophobic surface: 379.487	Hydrophilic surface: 171.539

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.