MMsINC Database Search


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MMsINC code: MMs03168979

Type: Neutral
Formula: C₁₈H₁₅N₅O

SMILES:

O(Cc1ccccc1)c1ccc(cc1)-c1[nH]c2ncnc(N)c2n1

InChI:

InChI=1/C18H15N5O/c19-16-15-18(21-11-20-16)23-17(22-15)13-6-8-14(9-7-13)24-10-12-4-2-1-3-5-12/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)=73.2215 kcal/mol

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

Topological Properties
Globularity: 0.0254888	Sterimol/B1: 3.61713	Sterimol/B2: 3.61902	Sterimol/B3: 3.6917
Sterimol/B4: 4.18524	Sterimol/L: 19.6606

Surface and Volume Properties
Accessible surface: 583.788	Positive charged surface: 372.182	Negative charged surface: 211.606	Volume: 300.75
Hydrophobic surface: 401.336	Hydrophilic surface: 182.452

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.