MMsINC Database Search


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MMsINC code: MMs01009625

Type: Neutral
Formula: C₁₈H₁₅N₅O

SMILES:

O=C(Nc1c2c(nccc2)ccc1)C(n1nc2c(n1)cccc2)C

InChI:

InChI=1/C18H15N5O/c1-12(23-21-16-7-2-3-8-17(16)22-23)18(24)20-15-10-4-9-14-13(15)6-5-11-19-14/h2-12H,1H3,(H,20,24)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.402 kcal/mol

Physical Properties
Molecular Weight: 317.352 g/mol	logS: -3.96285	SlogP: 3.2747	Reactive groups: 0

Topological Properties
Globularity: 0.0564905	Sterimol/B1: 2.15277	Sterimol/B2: 2.25317	Sterimol/B3: 5.53195
Sterimol/B4: 7.10255	Sterimol/L: 17.5838

Surface and Volume Properties
Accessible surface: 562.634	Positive charged surface: 329.682	Negative charged surface: 227.782	Volume: 297.75
Hydrophobic surface: 457.09	Hydrophilic surface: 105.544

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.