MMsINC Database Search


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MMsINC code: MMs01299506

Type: Neutral
Formula: C₁₇H₁₈N₄O₂

SMILES:

O(C)c1c(cccc1OC)\C=N\n1c2c(nc1NC)cccc2

InChI:

InChI=1/C17H18N4O2/c1-18-17-20-13-8-4-5-9-14(13)21(17)19-11-12-7-6-10-15(22-2)16(12)23-3/h4-11H,1-3H3,(H,18,20)/b19-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.836 kcal/mol

Physical Properties
Molecular Weight: 310.357 g/mol	logS: -4.20469	SlogP: 2.9774	Reactive groups: 0

Topological Properties
Globularity: 0.122922	Sterimol/B1: 2.37841	Sterimol/B2: 4.18639	Sterimol/B3: 4.60298
Sterimol/B4: 9.30119	Sterimol/L: 15.4692

Surface and Volume Properties
Accessible surface: 572.746	Positive charged surface: 423.368	Negative charged surface: 149.378	Volume: 303.875
Hydrophobic surface: 518.466	Hydrophilic surface: 54.28

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.