MMsINC Database Search


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MMsINC code: MMs03186199

Type: Neutral
Formula: C₁₇H₁₅N₅O

SMILES:

Oc1ccccc1-c1nc(cc(n1)N\N=C\c1cccnc1)C

InChI:

InChI=1/C17H15N5O/c1-12-9-16(22-19-11-13-5-4-8-18-10-13)21-17(20-12)14-6-2-3-7-15(14)23/h2-11,23H,1H3,(H,20,21,22)/b19-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.7082 kcal/mol

Physical Properties
Molecular Weight: 305.341 g/mol	logS: -3.59999	SlogP: 2.99862	Reactive groups: 0

Topological Properties
Globularity: 0.00428358	Sterimol/B1: 2.14252	Sterimol/B2: 2.37652	Sterimol/B3: 2.51042
Sterimol/B4: 9.88841	Sterimol/L: 15.6999

Surface and Volume Properties
Accessible surface: 561.033	Positive charged surface: 369.928	Negative charged surface: 185.794	Volume: 294.75
Hydrophobic surface: 450.009	Hydrophilic surface: 111.024

Pharmacophoric Properties
Hydrogen bond donors: 2	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.