MMsINC Database Search


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MMsINC code: MMs03781067

Type: Neutral
Formula: C₁₇H₁₈N₄O

SMILES:

O=C1N(NC)C(=NN1Cc1ccccc1)c1ccc(cc1)C

InChI:

InChI=1/C17H18N4O/c1-13-8-10-15(11-9-13)16-19-20(17(22)21(16)18-2)12-14-6-4-3-5-7-14/h3-11,18H,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.273 kcal/mol

Physical Properties
Molecular Weight: 294.358 g/mol	logS: -3.8422	SlogP: 2.99522	Reactive groups: 0

Topological Properties
Globularity: 0.0914047	Sterimol/B1: 3.3788	Sterimol/B2: 3.41612	Sterimol/B3: 4.47176
Sterimol/B4: 6.80583	Sterimol/L: 15.4979

Surface and Volume Properties
Accessible surface: 552.321	Positive charged surface: 354.614	Negative charged surface: 197.707	Volume: 294
Hydrophobic surface: 479.028	Hydrophilic surface: 73.293

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.