MMsINC Database Search


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MMsINC code: MMs01564428

Type: Neutral
Formula: C₁₅H₁₈N₄O₃

SMILES:

O(C)c1cc(cc(OC)c1O)\C=N\Nc1nc(cc(n1)C)C

InChI:

InChI=1/C15H18N4O3/c1-9-5-10(2)18-15(17-9)19-16-8-11-6-12(21-3)14(20)13(7-11)22-4/h5-8,20H,1-4H3,(H,17,18,19)/b16-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.0583 kcal/mol

Physical Properties
Molecular Weight: 302.334 g/mol	logS: -2.8771	SlogP: 2.26224	Reactive groups: 0

Topological Properties
Globularity: 0.0100017	Sterimol/B1: 2.51506	Sterimol/B2: 2.57316	Sterimol/B3: 3.60184
Sterimol/B4: 6.92595	Sterimol/L: 16.7795

Surface and Volume Properties
Accessible surface: 578.525	Positive charged surface: 438.911	Negative charged surface: 139.614	Volume: 288.75
Hydrophobic surface: 437.274	Hydrophilic surface: 141.251

Pharmacophoric Properties
Hydrogen bond donors: 2	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.