MMsINC Database Search


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MMsINC code: MMs03168972

Type: Neutral
Formula: C₁₈H₁₅N₅O

SMILES:

O(Cc1ccccc1)c1cc(ccc1)-c1[nH]c2ncnc(N)c2n1

InChI:

InChI=1/C18H15N5O/c19-16-15-18(21-11-20-16)23-17(22-15)13-7-4-8-14(9-13)24-10-12-5-2-1-3-6-12/h1-9,11H,10H2,(H3,19,20,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.0859 kcal/mol

Physical Properties
Molecular Weight: 317.352 g/mol	logS: -6.00802	SlogP: 3.4475	Reactive groups: 0

Topological Properties
Globularity: 0.0323015	Sterimol/B1: 3.50752	Sterimol/B2: 3.6172	Sterimol/B3: 3.61796
Sterimol/B4: 7.67915	Sterimol/L: 18.3702

Surface and Volume Properties
Accessible surface: 581.497	Positive charged surface: 370.196	Negative charged surface: 211.301	Volume: 299.75
Hydrophobic surface: 400.546	Hydrophilic surface: 180.951

Pharmacophoric Properties
Hydrogen bond donors: 4	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.