MMsINC Database Search


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MMsINC code: MMs00283965

Type: Neutral
Formula: C₁₈H₁₅N₅O₂

SMILES:

Oc1cc(O)ccc1\C=N\N=C(\Nc1ncccc1)/c1ncccc1

InChI:

InChI=1/C18H15N5O2/c24-14-8-7-13(16(25)11-14)12-21-23-18(15-5-1-3-9-19-15)22-17-6-2-4-10-20-17/h1-12,24-25H,(H,20,22,23)/b21-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.79 kcal/mol

Physical Properties
Molecular Weight: 333.351 g/mol	logS: -2.68078	SlogP: 2.7806	Reactive groups: 0

Topological Properties
Globularity: 0.0251986	Sterimol/B1: 2.50025	Sterimol/B2: 2.92683	Sterimol/B3: 3.24634
Sterimol/B4: 9.323	Sterimol/L: 16.2895

Surface and Volume Properties
Accessible surface: 575.515	Positive charged surface: 381.087	Negative charged surface: 194.429	Volume: 310.125
Hydrophobic surface: 423.001	Hydrophilic surface: 152.514

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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.