MMsINC Database Search


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MMsINC code: MMs01009626

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.996 kcal/mol

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

Topological Properties
Globularity: 0.0682443	Sterimol/B1: 2.18332	Sterimol/B2: 2.27274	Sterimol/B3: 5.76489
Sterimol/B4: 7.17361	Sterimol/L: 17.3113

Surface and Volume Properties
Accessible surface: 561.928	Positive charged surface: 331.035	Negative charged surface: 225.497	Volume: 298.125
Hydrophobic surface: 454.925	Hydrophilic surface: 107.003

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.