MMsINC Database Search


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MMsINC code: MMs02828380

Type: Neutral
Formula: C₁₈H₁₆N₄O

SMILES:

O=C(Nc1nc2nc3n(c4c(c3c(c2cc1)C)cccc4)C)C

InChI:

InChI=1/C18H16N4O/c1-10-12-8-9-15(19-11(2)23)20-17(12)21-18-16(10)13-6-4-5-7-14(13)22(18)3/h4-9H,1-3H3,(H,19,20,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.6396 kcal/mol

Physical Properties
Molecular Weight: 304.353 g/mol	logS: -6.68718	SlogP: 3.90072	Reactive groups: 0

Topological Properties
Globularity: 0.00812988	Sterimol/B1: 2.1274	Sterimol/B2: 2.50738	Sterimol/B3: 2.50923
Sterimol/B4: 8.11216	Sterimol/L: 16.7917

Surface and Volume Properties
Accessible surface: 539.777	Positive charged surface: 330.558	Negative charged surface: 192.488	Volume: 294.375
Hydrophobic surface: 448.759	Hydrophilic surface: 91.018

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.